ID: ALA3889506

Max Phase: Preclinical

Molecular Formula: C43H58O7

Molecular Weight: 686.93

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C43H58O7/c1-27(2)13-11-22-41(10)32(17-15-30(7)14-12-21-40(8,9)50)26-42(23-19-28(3)4)37(47)35(36(46)31-16-18-33(44)34(45)25-31)38(48)43(41,39(42)49)24-20-29(5)6/h12-13,15-16,18-21,25,32,44-45,47,50H,11,14,17,22-24,26H2,1-10H3/b21-12+,30-15+/t32-,41+,42+,43-/m1/s1

Standard InChI Key:  XWPISVWOAWCUNR-WWIHNKOXSA-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: 14

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: 9.63

CX LogD: 6.12

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.05

Np Likeness Score: 2.55

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