ID: ALA3122165

Max Phase: Preclinical

Molecular Formula: C23H34O5

Molecular Weight: 390.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1

Standard InChI:  InChI=1S/C23H34O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,15-19,24-25,27H,2-9,11-13H2,1H3/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1

Standard InChI Key:  CDMVQQAHEQVSMF-NNNAONFXSA-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: 390.52

Molecular Weight (Monoisotopic): 390.2406

AlogP: 2.58

#Rotatable Bonds: 2

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.88

CX Basic pKa: 0.28

CX LogP: 1.79

CX LogD: 1.79

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: 3.36

References

1. Shi LS, Kuo SC, Sun HD, Morris-Natschke SL, Lee KH, Wu TS..  (2014)  Cytotoxic cardiac glycosides and coumarins from Antiaris toxicaria.,  22  (6): [PMID:24582402] [10.1016/j.bmc.2014.01.052]

Source

Source(1):

• Scientific Literature