ID: ALA2436599

Max Phase: Preclinical

Molecular Formula: C22H34O6

Molecular Weight: 394.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2O)[C@@]2(C)CCCC(C)(C)[C@H]12

Standard InChI:  InChI=1S/C22H34O6/c1-13-11-16(27-14(2)23)18-20(3,4)8-6-9-21(18,5)22(13,26)10-7-15-12-17(24)28-19(15)25/h12-13,16,18-19,25-26H,6-11H2,1-5H3/t13-,16-,18+,19?,21+,22-/m1/s1

Standard InChI Key:  ZHDFOHJIRGVVGC-XEBAKSHNSA-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: 394.51

Molecular Weight (Monoisotopic): 394.2355

AlogP: 3.10

#Rotatable Bonds: 4

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.26

CX Basic pKa:

CX LogP: 3.13

CX LogD: 2.75

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: 3.63

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]

2. Lee C, Lee JW, Jin Q, Lee HJ, Lee SJ, Lee D, Lee MK, Lee CK, Hong JT, Lee MK, Hwang BY..  (2013)  Anti-inflammatory constituents from the fruits of Vitex rotundifolia.,  23  (21): [PMID:24035341] [10.1016/j.bmcl.2013.08.004]

Source

Source(1):

• Scientific Literature