ID: ALA2391538

Max Phase: Preclinical

Molecular Formula: C24H40O6

Molecular Weight: 424.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@H]1C[C@@]2(CC[C@@]3(O2)[C@H](C)CC[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]23C)[C@H](OC)O1

Standard InChI:  InChI=1S/C24H40O6/c1-15-8-9-17-21(3,4)18(28-16(2)25)10-11-22(17,5)24(15)13-12-23(30-24)14-19(26-6)29-20(23)27-7/h15,17-20H,8-14H2,1-7H3/t15-,17+,18+,19-,20-,22+,23+,24-/m1/s1

Standard InChI Key:  LGITXCALUZAZQD-ZRRYVOMASA-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: 424.58

Molecular Weight (Monoisotopic): 424.2825

AlogP: 4.44

#Rotatable Bonds: 3

Polar Surface Area: 63.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: 3.26

References

1. Zheng CJ, Zhu JY, Yu W, Ma XQ, Rahman K, Qin LP..  (2013)  Labdane-type diterpenoids from the fruits of Vitex trifolia.,  76  (2): [PMID:23327905] [10.1021/np300679x]

Source

Source(1):

• Scientific Literature