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1 hit(s) found in 0.06 seconds
Search term: MICBIPJWKDDGNL-FILYMEKXBO
Found by InChIKey (full match)
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ChemSpider ID: |
4444348
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Empirical Formula: |
C40H58
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Molecular Weight: |
538.8885
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Nominal Mass: |
538
Da
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Average Mass: |
538.8885
Da
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Monoisotopic Mass: |
538.453852
Da
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Systematic Name: |
2-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-1,3,3-trimethyl-cyclohexene
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SMILES: |
C(/C1=C(/CCCC1(C)C)C)=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C)C)C
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InChI: |
InChI=1/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
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InChIKey: |
MICBIPJWKDDGNL-FILYMEKXBO
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Std. InChI: |
InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
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Std. InChIKey: |
MICBIPJWKDDGNL-FILYMEKXSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
beta,psi-Carotene, 7',8'-dihydro-
2571810
[Beilstein]
7',8'-dihydro-beta,psi-carotene
beta-Zeacarotene
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
15.74
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
15.74
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ACD/LogD (pH 7.4): |
15.74
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ACD/BCF (pH 5.5): |
1000000
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ACD/BCF (pH 7.4): |
1000000
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ACD/KOC (pH 5.5): |
10000000
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ACD/KOC (pH 7.4): |
10000000
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#H bond acceptors: |
0
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#H bond donors: |
0
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#Freely Rotating Bonds: |
14
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Polar Surface Area: |
0
Å2
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Index of Refraction: |
1.54
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Molar Refractivity: |
186.33
cm3
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Molar Volume: |
593.5
cm3
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Polarizability: |
73.87
10-24cm3
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Surface Tension: |
33.9
dyne/cm
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Density: |
0.907
g/cm3
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Flash Point: |
343.8
°C
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Enthalpy of Vaporization: |
92.01
kJ/mol
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Boiling Point: |
647.5
°C at 760 mmHg
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Vapour Pressure: |
6.13E-16
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 44, 0, 0, 14, 0, 0, 0, 0, 22, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.77 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.39 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.39 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.29 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.10 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.02 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.02 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.02 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.01 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.01 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.00 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
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