gamma,delta-Bi-O-garcinoic acid

ID: ALA4792638

Chembl Id: CHEMBL4792638

PubChem CID: 162672150

Max Phase: Preclinical

Molecular Formula: C55H76O8

Molecular Weight: 865.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(Oc3c(O)c(C)c(C)c4c3CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)O4)cc(C)c2O1)CC/C=C(\C)C(=O)O

Standard InChI:  InChI=1S/C55H76O8/c1-36(22-14-26-40(5)52(57)58)18-12-20-38(3)24-16-30-54(10)32-28-45-35-46(34-42(7)49(45)62-54)61-51-47-29-33-55(11,63-50(47)44(9)43(8)48(51)56)31-17-25-39(4)21-13-19-37(2)23-15-27-41(6)53(59)60/h18-19,24-27,34-35,56H,12-17,20-23,28-33H2,1-11H3,(H,57,58)(H,59,60)/b36-18+,37-19+,38-24+,39-25+,40-26+,41-27+/t54-,55-/m1/s1

Standard InChI Key:  RXOFSSKMMSCVSL-MWEOUSDPSA-N

Alternative Forms

1. Parent:

   

   ALA4792638

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 865.20

Molecular Weight (Monoisotopic): 864.5540

AlogP: 14.81

#Rotatable Bonds: 22

Polar Surface Area: 122.52

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.57

CX Basic pKa: ┄

CX LogP: 15.26

CX LogD: 10.27

Aromatic Rings: 2

Heavy Atoms: 63

QED Weighted: 0.08

Np Likeness Score: 1.24

References

1. Hioki Y,Onwona-Agyeman S,Kakumu Y,Hattori H,Yamauchi K,Mitsunaga T.  (2020)  Garcinoic Acids and a Benzophenone Derivative from the Seeds of Garcinia kola and Their Antibacterial Activities against Oral Bacterial Pathogenic Organisms.,  83  (7): [PMID:32644811] [10.1021/acs.jnatprod.9b01045]

Source

Source(1):

• Scientific Literature