ID: ALA2335709

Max Phase: Preclinical

Molecular Formula: C23H34O5

Molecular Weight: 390.52

Molecule Type: Small molecule

Representations

Synonyms (1): Maristachone D
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1c(C)c(OC/C=C(\C)CCC=C(C)C)cc2c1[C@H](OC)O[C@@]2(C)OC

Standard InChI:  InChI=1S/C23H34O5/c1-15(2)10-9-11-16(3)12-13-27-19-14-18-20(21(24-6)17(19)4)22(25-7)28-23(18,5)26-8/h10,12,14,22H,9,11,13H2,1-8H3/b16-12+/t22-,23-/m1/s1

Standard InChI Key:  NUMMDABPEFZWBV-HJEBOZGUSA-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: 390.52

Molecular Weight (Monoisotopic): 390.2406

AlogP: 5.57

#Rotatable Bonds: 9

Polar Surface Area: 46.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.63

CX LogD: 5.63

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: 2.20

References

1. Almeida C, Eguereva E, Kehraus S, König GM..  (2013)  Unprecedented polyketides from a marine sponge-associated Stachylidium sp.,  76  (3): [PMID:23268694] [10.1021/np300668j]

Source

Source(1):

• Scientific Literature