ID: ALA2205006

Max Phase: Preclinical

Molecular Formula: C36H52O8

Molecular Weight: 612.80

Molecule Type: Small molecule

Representations

Synonyms (1): Ganoderic Acid T
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C

Standard InChI:  InChI=1S/C36H52O8/c1-20(32(40)41)11-13-28(42-22(3)37)21(2)27-19-31(44-24(5)39)36(10)26-12-14-29-33(6,7)30(43-23(4)38)16-17-34(29,8)25(26)15-18-35(27,36)9/h11-12,15,21,27-31H,13-14,16-19H2,1-10H3,(H,40,41)/b20-11+/t21-,27+,28-,29-,30+,31-,34+,35+,36+/m0/s1

Standard InChI Key:  OCLVBEOPEKEKNM-CAXIOAJTSA-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: 612.80

Molecular Weight (Monoisotopic): 612.3662

AlogP: 6.97

#Rotatable Bonds: 8

Polar Surface Area: 116.20

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.25

CX Basic pKa:

CX LogP: 5.32

CX LogD: 2.32

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: 2.95

References

1. 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]

2. Isaka M, Chinthanom P, Sappan M, Danwisetkanjana K, Boonpratuang T, Choeyklin R..  (2016)  Antitubercular Lanostane Triterpenes from Cultures of the Basidiomycete Ganoderma sp. BCC 16642.,  79  (1): [PMID:26716912] [10.1021/acs.jnatprod.5b00826]

Source

Source(1):

• Scientific Literature