3',7',7-trihydroxy-2,2',4'-trimethoxy-[1,8'-biphenanthrene]-3,4-dione

ID: ALA3794072

Chembl Id: CHEMBL3794072

PubChem CID: 127029186

Max Phase: Preclinical

Molecular Formula: C31H22O8

Molecular Weight: 522.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1=C(c2c(O)ccc3c2ccc2cc(OC)c(O)c(OC)c23)c2ccc3cc(O)ccc3c2C(=O)C1=O

Standard InChI:  InChI=1S/C31H22O8/c1-37-22-13-15-5-7-19-18(23(15)30(38-2)27(22)34)10-11-21(33)25(19)26-20-8-4-14-12-16(32)6-9-17(14)24(20)28(35)29(36)31(26)39-3/h4-13,32-34H,1-3H3

Standard InChI Key:  XHTGGPUDVVNVBH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3794072

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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: 522.51

Molecular Weight (Monoisotopic): 522.1315

AlogP: 5.45

#Rotatable Bonds: 4

Polar Surface Area: 122.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.10

CX Basic pKa: ┄

CX LogP: 4.98

CX LogD: 4.89

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: 1.34

References

1. Sun A, Liu J, Pang S, Lin J, Xu R..  (2016)  Two novel phenanthraquinones with anti-cancer activity isolated from Bletilla striata.,  26  (9): [PMID:26995526] [10.1016/j.bmcl.2016.01.076]

Source

Source(1):

• Scientific Literature