ID: ALA492155

Max Phase: Preclinical

Molecular Formula: C29H42O4

Molecular Weight: 454.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1[C@@H](O)[C@H](O)C[C@]2(C)[C@H]3C=C[C@]45OC(=O)[C@@]6(CC[C@@H](C)[C@H](C)[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@@H]12

Standard InChI:  InChI=1S/C29H42O4/c1-16-7-11-28-14-13-27(6)26(5)10-8-19-18(3)22(31)20(30)15-25(19,4)21(26)9-12-29(27,33-24(28)32)23(28)17(16)2/h9,12,16-17,19-23,30-31H,3,7-8,10-11,13-15H2,1-2,4-6H3/t16-,17+,19+,20-,21-,22-,23-,25+,26-,27+,28+,29+/m1/s1

Standard InChI Key:  ATPPQNYORHPCJE-OUZPOPPESA-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: 454.65

Molecular Weight (Monoisotopic): 454.3083

AlogP: 5.04

#Rotatable Bonds: 0

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: 13.51

CX Basic pKa:

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: 3.60

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]

2. Wen Q, Lu Y, Chao Z, Chen DF..  (2017)  Anticomplement triterpenoids from the roots of Ilex asprella.,  27  (4): [PMID:28094185] [10.1016/j.bmcl.2017.01.007]

Source

Source(1):

• Scientific Literature