ID: ALA4097443

Max Phase: Preclinical

Molecular Formula: C22H34O4

Molecular Weight: 362.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)C(=O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@H](O)CC(=O)[C@@]4(C)[C@]3(C)CC[C@@H]12

Standard InChI:  InChI=1S/C22H34O4/c1-19(2)14-6-9-21(4)15(20(14,3)8-7-16(19)25)10-12(23)18-13(24)11-17(26)22(18,21)5/h12-15,18,23-24H,6-11H2,1-5H3/t12-,13-,14+,15-,18-,20+,21-,22-/m1/s1

Standard InChI Key:  OJTDRFXIVHDTOA-VCPKPJSLSA-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: 362.51

Molecular Weight (Monoisotopic): 362.2457

AlogP: 3.14

#Rotatable Bonds: 0

Polar Surface Area: 74.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.88

CX LogD: 2.88

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: 3.04

References

1. Nguyen TT, Truong BN, Doan Thi Mai H, Litaudon M, Nguyen VH, Do Thi T, Chau VM, Pham VC..  (2017)  Cytotoxic dammarane-type triterpenoids from the leaves of Viburnum sambucinum.,  27  (8): [PMID:28318944] [10.1016/j.bmcl.2017.03.014]

Source

Source(1):

• Scientific Literature