|
|
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
|
ChemSpider ID: |
4474731
|
|
Empirical Formula: |
C47H51NO14
|
|
Molecular Weight: |
853.9061
|
|
Nominal Mass: |
853
Da
|
|
Average Mass: |
853.9061
Da
|
|
Monoisotopic Mass: |
853.330955
Da
|
|
|
|
Systematic Name: |
|
|
SMILES: |
O=C(ONC(c1ccccc1)C(O)C(=O)C4C(=C3/[C@@H](OC(=O)C)C(=C\O)/[C@]6(C(C(OC(=O)c2ccccc2)[C@@](O)([C@@H]3C)C4)[C@@]5(OC(=O)C)[C@H](OC5)C[C@@H]6O)C)/C)c7ccccc7
|
|
InChI: |
InChI=1/C47H51NO14/c1-25-32(38(53)39(54)37(29-15-9-6-10-16-29)48-62-44(56)31-19-13-8-14-20-31)22-46(57)26(2)36(25)40(59-27(3)50)33(23-49)45(5)34(52)21-35-47(24-58-35,61-28(4)51)41(45)42(46)60-43(55)30-17-11-7-12-18-30/h6-20,23,26,32,34-35,37,39-42,48-49,52,54,57H,21-22,24H2,1-5H3/b33-23+/t26-,32?,34+,35-,37?,39?,40+,41?,42?,45-,46+,47+/m1/s1
|
|
InChIKey: |
PTPHJIXIJAEAJL-ZQFJZOPYBG
|
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
10-41-3
[RN]
Yunnanxamine
|
LogP: |
ACD/LogP:
7.03
XLogP:
3.40
|
# of Rule of 5 Violations: |
4
|
|
ACD/LogD (pH 5.5): |
7.03
|
ACD/LogD (pH 7.4): |
7.03
|
|
ACD/BCF (pH 5.5): |
129070.35
|
ACD/BCF (pH 7.4): |
129015.23
|
|
ACD/KOC (pH 5.5): |
158455.33
|
ACD/KOC (pH 7.4): |
158387.66
|
|
#H bond acceptors: |
15
|
#H bond donors: |
5
|
|
#Freely Rotating Bonds: |
19
|
Polar Surface Area: |
171.66
Å2
|
|
Index of Refraction: |
1.649
|
Molar Refractivity: |
220.33
cm3
|
|
Molar Volume: |
604.3
cm3
|
Polarizability: |
87.34
10-24cm3
|
|
Surface Tension: |
70.9
dyne/cm
|
Density: |
1.41
g/cm3
|
|
Flash Point: |
521.7
°C
|
Enthalpy of Vaporization: |
143.14
kJ/mol
|
|
Boiling Point: |
939.1
°C at 760 mmHg
|
Vapour Pressure: |
0
mmHg at 25°C
|
Descriptors:
0, 0, 0, 1, 0, 0, 0, 12, 4, 0, 4, 8, 22, 15, 8, 1, 18, 8, 5, 2, 4, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 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 | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
|
|