2,3,5,6-tetramethoxy-9,10-dihydrophenanthrene-1,7-diol

ID: ALA5287364

Chembl Id: CHEMBL5287364

Max Phase: Preclinical

Molecular Formula: C18H20O6

Molecular Weight: 332.35

Names and Identifiers

Canonical SMILES:  COc1cc2c(c(O)c1OC)CCc1cc(O)c(OC)c(OC)c1-2

Standard InChI:  InChI=1S/C18H20O6/c1-21-13-8-11-10(15(20)17(13)23-3)6-5-9-7-12(19)16(22-2)18(24-4)14(9)11/h7-8,19-20H,5-6H2,1-4H3

Standard InChI Key:  AYEKJIZVIYXEEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287364

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 332.35

Molecular Weight (Monoisotopic): 332.1260

AlogP: 2.90

#Rotatable Bonds: 4

Polar Surface Area: 77.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.78

CX Basic pKa: ┄

CX LogP: 2.95

CX LogD: 2.94

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.90

Np Likeness Score: 1.56

References

1. Tóth B, Hohmann J, Vasas A..  (2018)  Phenanthrenes: A Promising Group of Plant Secondary Metabolites.,  81  (3.0): [PMID:29280630] [10.1021/acs.jnatprod.7b00619]

Source

Source(1):

• Scientific Literature