ID: ALA1782130

Max Phase: Preclinical

Molecular Formula: C31H52O4

Molecular Weight: 488.75

Molecule Type: Small molecule

Representations

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

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

Standard InChI:  InChI=1S/C31H52O4/c1-20-10-14-24-28(3,4)26(32)16-18-30(24,7)22(20)12-13-23-21(2)11-15-25(29(5,6)34)31(23,8)19-17-27(33)35-9/h11,22-26,32,34H,1,10,12-19H2,2-9H3/t22-,23-,24-,25-,26-,30+,31+/m0/s1

Standard InChI Key:  KYHATJJXUGJUJJ-LUFVGXTESA-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: 488.75

Molecular Weight (Monoisotopic): 488.3866

AlogP: 6.85

#Rotatable Bonds: 7

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.85

CX LogD: 5.85

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: 2.83

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