Schomburgkianone D

ID: ALA3926514

Chembl Id: CHEMBL3926514

PubChem CID: 134141607

Max Phase: Preclinical

Molecular Formula: C38H52O7

Molecular Weight: 620.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CC[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/C38H52O7/c1-22(2)10-12-26-21-37(18-14-23(3)4)32(42)30(31(41)25-11-13-27(39)28(40)20-25)33-38(34(37)43,19-15-24(5)6)36(26,9)17-16-29(45-33)35(7,8)44/h10-11,13-15,20,26,29,33,39-40,42,44H,12,16-19,21H2,1-9H3/t26-,29-,33?,36+,37+,38-/m1/s1

Standard InChI Key:  UACBBEQRKCGEKY-GMGMYYCMSA-N

Alternative Forms

1. Parent:

   

   ALA3926514

   ---

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

Calculated Properties

Molecular Weight: 620.83

Molecular Weight (Monoisotopic): 620.3713

AlogP: 8.06

#Rotatable Bonds: 9

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: 7.34

CX LogD: 7.22

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: 1.88

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