ID: ALA463717

Max Phase: Preclinical

Molecular Formula: C30H40O4

Molecular Weight: 464.65

Molecule Type: Small molecule

Representations

Synonyms (1): Stellettin G
Synonyms from Alternative Forms(1):

Canonical SMILES:  C/C(=C/C=C/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C)C(=O)O

Standard InChI:  InChI=1S/C30H40O4/c1-19(11-9-13-21(3)27(33)34)10-8-12-20(2)26-22(31)18-24-29(6)17-15-25(32)28(4,5)23(29)14-16-30(24,26)7/h8-13,23-24H,14-18H2,1-7H3,(H,33,34)/b11-9+,12-8+,19-10+,21-13-,26-20+/t23-,24-,29-,30-/m0/s1

Standard InChI Key:  IIPLLKSCMYHUOP-HYZJUPRXSA-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: 464.65

Molecular Weight (Monoisotopic): 464.2927

AlogP: 6.79

#Rotatable Bonds: 5

Polar Surface Area: 71.44

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.71

CX Basic pKa:

CX LogP: 6.43

CX LogD: 3.80

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: 3.04

References

1. McCormick JL, McKee TC, Cardellina JH, Leid M, Boyd MR..  (1996)  Cytotoxic triterpenes from a marine sponge, Stelletta sp.,  59  (11): [PMID:8946745] [10.1021/np960541v]

Source

Source(1):

• Scientific Literature