ganoderic acid T

ID: ALA2205006

PubChem CID: 21637704

Max Phase: Preclinical

Molecular Formula: C36H52O8

Molecular Weight: 612.80

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Ganoderic Acid T | Ganoderic Acid T|(E,5S,6S)-5-acetyloxy-6-[(3R,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid|SCHEMBL5808320|CHEMBL2205006|CHEBI:208185|HY-N11591|CS-0650591

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

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2205006

   GANODERIC ACID T

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

Calculated 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: ┄

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