ID: ALA3982365

Max Phase: Preclinical

Molecular Formula: C38H44O12

Molecular Weight: 692.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@]1(O)[C@@H]2OC3(c4ccccc4)O[C@H]1[C@@H](C)[C@@]1(O3)[C@H]2[C@H](OC(C)=O)[C@@](C)(OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@]2(O)[C@H]1C[C@H](C)[C@@H]2O

Standard InChI:  InChI=1S/C38H44O12/c1-19(2)35(43)29-21(4)37-26-18-20(3)28(41)36(26,44)33(46-23(6)40)34(7,49-32(42)24-14-10-8-11-15-24)30(45-22(5)39)27(37)31(35)48-38(47-29,50-37)25-16-12-9-13-17-25/h8-17,20-21,26-31,33,41,43-44H,1,18H2,2-7H3/t20-,21+,26+,27-,28-,29-,30-,31+,33+,34+,35-,36+,37-,38?/m0/s1

Standard InChI Key:  WCHULCQKWJRXBG-SPQNPJFSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 692.76

Molecular Weight (Monoisotopic): 692.2833

AlogP: 3.16

#Rotatable Bonds: 6

Polar Surface Area: 167.28

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.13

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.23

Np Likeness Score: 1.91

References

1. Xu J, Peng M, Sun X, Liu X, Tong L, Su G, Ohizumi Y, Lee D, Guo Y..  (2016)  Bioactive diterpenoids from Trigonostemon chinensis: Structures, NO inhibitory activities, and interactions with iNOS.,  26  (19): [PMID:27570243] [10.1016/j.bmcl.2016.08.026]

Source

Source(1):

• Scientific Literature