ID: ALA3917534

Max Phase: Preclinical

Molecular Formula: C43H58O7

Molecular Weight: 686.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H](O)CC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C2O)[C@@]1(C)CCC=C(C)C

Standard InChI:  InChI=1S/C43H58O7/c1-26(2)12-11-21-41(10)32(16-13-30(9)14-17-33(44)29(7)8)25-42(22-19-27(3)4)38(48)36(37(47)31-15-18-34(45)35(46)24-31)39(49)43(41,40(42)50)23-20-28(5)6/h12-13,15,18-20,24,32-33,44-46,48H,7,11,14,16-17,21-23,25H2,1-6,8-10H3/b30-13+/t32-,33+,41+,42+,43-/m1/s1

Standard InChI Key:  LIVJNTPXMDOOAP-AFXBHWMISA-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: 686.93

Molecular Weight (Monoisotopic): 686.4183

AlogP: 9.76

#Rotatable Bonds: 15

Polar Surface Area: 132.13

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.32

CX Basic pKa:

CX LogP: 9.73

CX LogD: 6.21

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.05

Np Likeness Score: 2.59

References

1. Le DH, Nishimura K, Takenaka Y, Mizushina Y, Tanahashi T..  (2016)  Polyprenylated Benzoylphloroglucinols with DNA Polymerase Inhibitory Activity from the Fruits of Garcinia schomburgkiana.,  79  (7): [PMID:27409517] [10.1021/acs.jnatprod.6b00255]

Source

Source(1):

• Scientific Literature