ID: ALA1917739

Max Phase: Preclinical

Molecular Formula: C30H48O4

Molecular Weight: 472.71

Molecule Type: Small molecule

Representations

Synonyms (1): Lucidumol A
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O

Standard InChI:  InChI=1S/C30H48O4/c1-18(9-10-24(33)27(4,5)34)19-11-16-30(8)25-20(12-15-29(19,30)7)28(6)14-13-23(32)26(2,3)22(28)17-21(25)31/h18-19,22,24,33-34H,9-17H2,1-8H3/t18-,19-,22+,24+,28-,29-,30+/m1/s1

Standard InChI Key:  LVGCWXNRZNCAJG-AMKDLFIQSA-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: 472.71

Molecular Weight (Monoisotopic): 472.3553

AlogP: 6.03

#Rotatable Bonds: 5

Polar Surface Area: 74.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.85

CX Basic pKa:

CX LogP: 5.46

CX LogD: 5.46

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.51

Np Likeness Score: 3.26

References

1. Grienke U, Mihály-Bison J, Schuster D, Afonyushkin T, Binder M, Guan SH, Cheng CR, Wolber G, Stuppner H, Guo DA, Bochkov VN, Rollinger JM..  (2011)  Pharmacophore-based discovery of FXR-agonists. Part II: identification of bioactive triterpenes from Ganoderma lucidum.,  19  (22): [PMID:22014750] [10.1016/j.bmc.2011.09.039]

2. Ríos JL, Andújar I, Recio MC, Giner RM..  (2012)  Lanostanoids from fungi: a group of potential anticancer compounds.,  75  (11): [PMID:23092389] [10.1021/np300412h]

Source

Source(1):

• Scientific Literature