(aS)-4,8,4',8'-tetramethoxy-(1,1'-biphenanthrene)-2,7,2',7'-tetrol

ID: ALA4476683

PubChem CID: 155538554

Max Phase: Preclinical

Molecular Formula: C32H26O8

Molecular Weight: 538.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(O)c2c(ccc3c(OC)c(O)ccc32)c1-c1c(OC)cc(O)c2c1ccc1c(OC)c(O)ccc12

Standard InChI:  InChI=1S/C32H26O8/c1-37-25-13-23(35)27-15-9-11-21(33)31(39-3)17(15)5-7-19(27)29(25)30-20-8-6-18-16(10-12-22(34)32(18)40-4)28(20)24(36)14-26(30)38-2/h5-14,33-36H,1-4H3

Standard InChI Key:  DDWHPHCYLJLNDE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476683

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 538.55

Molecular Weight (Monoisotopic): 538.1628

AlogP: 6.82

#Rotatable Bonds: 5

Polar Surface Area: 117.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.48

CX Basic pKa: ┄

CX LogP: 5.73

CX LogD: 5.70

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: 0.76

References

1. Zhou D, Chen G, Ma YP, Wang CG, Lin B, Yang YQ, Li W, Koike K, Hou Y, Li N..  (2019)  Isolation, Structural Elucidation, Optical Resolution, and Antineuroinflammatory Activity of Phenanthrene and 9,10-Dihydrophenanthrene Derivatives from Bletilla striata.,  82  (8): [PMID:31415170] [10.1021/acs.jnatprod.9b00291]

2. Zhou D, Chen G, Ma YP, Wang CG, Lin B, Yang YQ, Li W, Koike K, Hou Y, Li N..  (2019)  Isolation, Structural Elucidation, Optical Resolution, and Antineuroinflammatory Activity of Phenanthrene and 9,10-Dihydrophenanthrene Derivatives from Bletilla striata.,  82  (8): [PMID:31415170] [10.1021/acs.jnatprod.9b00291]

Source

Source(1):

• Scientific Literature