ID: ALA1782134

Max Phase: Preclinical

Molecular Formula: C30H50O3

Molecular Weight: 458.73

Molecule Type: Small molecule

Representations

Synonyms (1): Lamesticumin F
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC1=CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O

Standard InChI:  InChI=1S/C30H50O3/c1-21(11-9-12-22(2)15-18-27(32)29(6,7)33)13-10-14-24-23(3)16-17-25-28(4,5)26(31)19-20-30(24,25)8/h12-13,16,24-25,27,32-33H,9-11,14-15,17-20H2,1-8H3/b21-13+,22-12+/t24-,25-,27+,30+/m0/s1

Standard InChI Key:  RYDUWPYFQUMUJP-JAKYJIPASA-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: 458.73

Molecular Weight (Monoisotopic): 458.3760

AlogP: 7.33

#Rotatable Bonds: 10

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.84

CX Basic pKa:

CX LogP: 6.89

CX LogD: 6.89

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: 3.03

References

1. Dong SH, Zhang CR, Dong L, Wu Y, Yue JM..  (2011)  Onoceranoid-type triterpenoids from Lansium domesticum.,  74  (5): [PMID:21401117] [10.1021/np100943x]

Source

Source(1):

• Scientific Literature