ID: ALA1782103

Max Phase: Preclinical

Molecular Formula: C32H52O5

Molecular Weight: 516.76

Molecule Type: Small molecule

Representations

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)OCC)[C@@]1(C)CCC(=O)O

Standard InChI:  InChI=1S/C32H52O5/c1-10-37-29(35)18-20-32(9)26(23(5)12-16-27(32)30(6,7)36)15-14-25-22(4)11-13-24(21(2)3)31(25,8)19-17-28(33)34/h11,24-27,36H,2,5,10,12-20H2,1,3-4,6-9H3,(H,33,34)/t24-,25-,26-,27-,31-,32+/m0/s1

Standard InChI Key:  JYNTZOBOTQIVKY-GIRUYCOHSA-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: 516.76

Molecular Weight (Monoisotopic): 516.3815

AlogP: 7.50

#Rotatable Bonds: 12

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: 6.38

CX LogD: 3.66

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.21

Np Likeness Score: 2.32

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