ID: ALA506421

Max Phase: Preclinical

Molecular Formula: C39H54O7

Molecular Weight: 634.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)/C=C\c4ccc(O)cc4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12

Standard InChI:  InChI=1S/C39H54O7/c1-24-14-19-38(34(44)45)20-21-39(23-46-32(43)13-8-26-6-9-27(41)10-7-26)28(33(38)25(24)2)11-12-30-35(3)17-16-31(42)36(4,22-40)29(35)15-18-37(30,39)5/h6-11,13,24-25,29-31,33,40-42H,12,14-23H2,1-5H3,(H,44,45)/b13-8-/t24-,25+,29-,30-,31+,33+,35+,36+,37-,38+,39+/m1/s1

Standard InChI Key:  UQWOVDOTSQPRJO-RBHNILKQSA-N

Molecule Features

Natural Product: No

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: 634.85

Molecular Weight (Monoisotopic): 634.3870

AlogP: 7.00

#Rotatable Bonds: 6

Polar Surface Area: 124.29

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.49

CX Basic pKa:

CX LogP: 6.75

CX LogD: 3.93

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.15

Np Likeness Score: 2.62

References

1. Nishimura K, Fukuda T, Miyase T, Noguchi H, Chen XM..  (1999)  Activity-guided isolation of triterpenoid acyl CoA cholesteryl acyl transferase (ACAT) inhibitors from Ilex kudincha.,  62  (7): [PMID:10425145] [10.1021/np990019j]

Source

Source(1):

• Scientific Literature