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ChemSpider ID: |
4940913
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Empirical Formula: |
C22H35NO2
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Molecular Weight: |
345.5188
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Nominal Mass: |
345
Da
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Average Mass: |
345.5188
Da
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Monoisotopic Mass: |
345.266779
Da
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Systematic Name: |
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SMILES: |
O=C3O[C@H]([C@@H]4[C@H](/C=C/[C@@H]1N(C)[C@@H](C)CCC1)[C@@H]2[C@H](CCCC2)C[C@H]34)C
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InChI: |
InChI=1/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1
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InChIKey: |
FMPNFDSPHNUFOS-LPJDIUFZBJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
C22H35NO2
Himbacine
HIMBAFCINE
Naphtho(2,3-c)furan-1(3H)-one, decahydro-4-(2-(1,6-dimethyl-2-piperidinyl)ethenyl)-3-methyl-,(3S-(3-alpha,3a-alpha,4-beta(1E,2(2R*,6S*)),4a-beta,8a-alpha,9a-alpha))-
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
AIDS011958
AIDS-011958
NSC 23969
NSC23969
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LogP: |
ACD/LogP:
4.64
XLogP:
5.40
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
1.64
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ACD/LogD (pH 7.4): |
2.89
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ACD/BCF (pH 5.5): |
2
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ACD/BCF (pH 7.4): |
35.15
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ACD/KOC (pH 5.5): |
8.04
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ACD/KOC (pH 7.4): |
141.66
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#H bond acceptors: |
3
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#H bond donors: |
0
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#Freely Rotating Bonds: |
2
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Polar Surface Area: |
29.54
Å2
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Index of Refraction: |
1.565
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Molar Refractivity: |
104.78
cm3
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Molar Volume: |
321.2
cm3
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Polarizability: |
41.53
10-24cm3
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Surface Tension: |
41.7
dyne/cm
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Density: |
1.075
g/cm3
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Flash Point: |
142.9
°C
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Enthalpy of Vaporization: |
73.21
kJ/mol
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Boiling Point: |
469.6
°C at 760 mmHg
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Vapour Pressure: |
5.41E-09
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 0, 0, 32, 0, 1, 2, 0, 2, 1, 1, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.42 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.21 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.10 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.03 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
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