ID: ALA4786473

Max Phase: Preclinical

Molecular Formula: C54H74O8

Molecular Weight: 851.18

Molecule Type: Unknown

Representations

Canonical SMILES:  C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(c(C)cc(O)c2-c2c(O)cc(C)c3c2CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)O3)O1)CC/C=C(\C)C(=O)O

Standard InChI:  InChI=1S/C54H74O8/c1-35(21-13-25-39(5)51(57)58)17-11-19-37(3)23-15-29-53(9)31-27-43-47(45(55)33-41(7)49(43)61-53)48-44-28-32-54(10,62-50(44)42(8)34-46(48)56)30-16-24-38(4)20-12-18-36(2)22-14-26-40(6)52(59)60/h17-18,23-26,33-34,55-56H,11-16,19-22,27-32H2,1-10H3,(H,57,58)(H,59,60)/b35-17+,36-18+,37-23+,38-24+,39-25+,40-26+/t53-,54-/m1/s1

Standard InChI Key:  KYVZYZCIOZZMDQ-SPKLKURASA-N

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

Properties

Molecular Weight: 851.18

Molecular Weight (Monoisotopic): 850.5384

AlogP: 14.08

#Rotatable Bonds: 21

Polar Surface Area: 133.52

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.57

CX Basic pKa:

CX LogP: 14.59

CX LogD: 9.60

Aromatic Rings: 2

Heavy Atoms: 62

QED Weighted: 0.07

Np Likeness Score: 1.16

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