ID: ALA1782136

Max Phase: Preclinical

Molecular Formula: C32H52O3

Molecular Weight: 484.77

Molecule Type: Small molecule

Representations

Synonyms (1): Ethyl Lansiolate
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]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]1(C)CCC(=O)OCC

Standard InChI:  InChI=1S/C32H52O3/c1-10-35-29(34)18-20-31(8)24(21(2)3)13-11-22(4)25(31)14-15-26-23(5)12-16-27-30(6,7)28(33)17-19-32(26,27)9/h11,24-28,33H,2,5,10,12-20H2,1,3-4,6-9H3/t24-,25-,26-,27-,28-,31-,32+/m0/s1

Standard InChI Key:  MBFTWDFKACXAAV-XXYMEPQGSA-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: 484.77

Molecular Weight (Monoisotopic): 484.3916

AlogP: 8.04

#Rotatable Bonds: 8

Polar Surface Area: 46.53

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: 7.25

CX LogD: 7.25

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: 2.72

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]

2. Matsumoto T, Kitagawa T, Teo S, Anai Y, Ikeda R, Imahori D, Ahmad HSB, Watanabe T..  (2018)  Structures and Antimutagenic Effects of Onoceranoid-Type Triterpenoids from the Leaves of Lansium domesticum.,  81  (10): [PMID:30335380] [10.1021/acs.jnatprod.8b00341]

Source

Source(1):

• Scientific Literature