ID: ALA3921405

Max Phase: Preclinical

Molecular Formula: C42H48O14

Molecular Weight: 776.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@]1(OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@]3(C)O[C@@]4([C@@H]3OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@H](C)C[C@H]4[C@@]2(O)[C@H](C)[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C42H48O14/c1-21(2)41(55-37(48)29-18-14-11-15-19-29)33(51-25(6)44)23(4)40(49)30-20-22(3)32(50-24(5)43)42(30)38(54-36(47)28-16-12-10-13-17-28)39(9,56-42)34(52-26(7)45)31(40)35(41)53-27(8)46/h10-19,22-23,30-35,38,49H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,38+,39+,40-,41-,42+/m0/s1

Standard InChI Key:  USLNOOFCHMVHFV-CXQXIBKHSA-N

Molecule Features

Natural Product: Yes

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: 776.83

Molecular Weight (Monoisotopic): 776.3044

AlogP: 4.31

#Rotatable Bonds: 9

Polar Surface Area: 187.26

Molecular Species: NEUTRAL

HBA: 14

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.82

CX Basic pKa:

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 2

Heavy Atoms: 56

QED Weighted: 0.22

Np Likeness Score: 1.53

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