ID: ALA3898463

Max Phase: Preclinical

Molecular Formula: C43H60O7

Molecular Weight: 688.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@]3(CC=C(C)C)C(O[C@@H](C(C)(C)O)CC[C@@]13C)C(C(=O)c1ccc(O)c(O)c1)=C2O

Standard InChI:  InChI=1S/C43H60O7/c1-26(2)12-11-13-29(7)14-16-31-25-42(22-18-27(3)4)37(47)35(36(46)30-15-17-32(44)33(45)24-30)38-43(39(42)48,23-19-28(5)6)41(31,10)21-20-34(50-38)40(8,9)49/h12,14-15,17-19,24,31,34,38,44-45,47,49H,11,13,16,20-23,25H2,1-10H3/b29-14+/t31-,34-,38?,41+,42+,43-/m1/s1

Standard InChI Key:  HDPSOTGMCLJKNZ-YIDRXNJSSA-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: 688.95

Molecular Weight (Monoisotopic): 688.4339

AlogP: 9.79

#Rotatable Bonds: 12

Polar Surface Area: 124.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.88

CX Basic pKa:

CX LogP: 9.00

CX LogD: 8.88

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: 1.98

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