ID: ALA1782129

Max Phase: Preclinical

Molecular Formula: C31H50O5

Molecular Weight: 502.74

Molecule Type: Small molecule

Representations

Synonyms (1): Lamesticumin A
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@@H](C(C)(C)O)[C@]2(C)CCC(=O)OC)[C@@]1(C)CCC(=O)O

Standard InChI:  InChI=1S/C31H50O5/c1-20(2)23-12-10-21(3)24(30(23,7)18-16-27(32)33)13-14-25-22(4)11-15-26(29(5,6)35)31(25,8)19-17-28(34)36-9/h10,23-26,35H,1,4,11-19H2,2-3,5-9H3,(H,32,33)/t23-,24-,25-,26-,30-,31+/m0/s1

Standard InChI Key:  WWMHSLBXALTJEY-YTASFOGUSA-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: 502.74

Molecular Weight (Monoisotopic): 502.3658

AlogP: 7.11

#Rotatable Bonds: 11

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.62

CX Basic pKa:

CX LogP: 6.02

CX LogD: 3.31

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: 2.46

References

1. Dong SH, Zhang CR, Dong L, Wu Y, Yue JM..  (2011)  Onoceranoid-type triterpenoids from Lansium domesticum.,  74  (5): [PMID:21401117] [10.1021/np100943x]

Source

Source(1):

• Scientific Literature