ID: ALA1782131

Max Phase: Preclinical

Molecular Formula: C30H46O3

Molecular Weight: 454.70

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CCC1=C(C)C(=O)C[C@H]2C(C)(C)C(=O)CC[C@]12C

Standard InChI:  InChI=1S/C30H46O3/c1-18-9-12-23-27(3,4)25(32)13-15-29(23,7)20(18)10-11-21-19(2)22(31)17-24-28(5,6)26(33)14-16-30(21,24)8/h20,23-25,32H,1,9-17H2,2-8H3/t20-,23-,24-,25-,29+,30+/m0/s1

Standard InChI Key:  DJHULNDUQFBXME-DVMOUVJLSA-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: 454.70

Molecular Weight (Monoisotopic): 454.3447

AlogP: 6.84

#Rotatable Bonds: 3

Polar Surface Area: 54.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.43

CX LogD: 6.43

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: 3.19

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