ID: ALA495472

Max Phase: Preclinical

Molecular Formula: C29H42O5

Molecular Weight: 470.65

Molecule Type: Small molecule

Representations

Synonyms (1): Ulmoidol
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C1[C@@H](O)[C@H](O)C[C@]2(C)[C@H]3[C@@H]4O[C@@H]4[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/C29H42O5/c1-14-7-10-28-12-11-27(6)26(5)9-8-17-16(3)19(31)18(30)13-25(17,4)22(26)20-23(33-20)29(27,34-24(28)32)21(28)15(14)2/h14-15,17-23,30-31H,3,7-13H2,1-2,4-6H3/t14-,15+,17+,18-,19-,20+,21-,22-,23+,25+,26-,27+,28+,29-/m1/s1

Standard InChI Key:  CGDNMHCUSPXQHB-ASWZSIAWSA-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: 470.65

Molecular Weight (Monoisotopic): 470.3032

AlogP: 4.25

#Rotatable Bonds: 0

Polar Surface Area: 79.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.51

CX Basic pKa:

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: 3.50

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