Monbarbatain A

ID: ALA4476765

Cas Number: 138711-55-4

PubChem CID: 85625420

Max Phase: Preclinical

Molecular Formula: C30H22O6

Molecular Weight: 478.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(O)c2c(ccc3cc(O)ccc32)c1-c1c(OC)cc(O)c2c1ccc1cc(O)ccc12

Standard InChI:  InChI=1S/C30H22O6/c1-35-25-13-23(33)27-19-9-5-17(31)11-15(19)3-7-21(27)29(25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)24(34)14-26(30)36-2/h3-14,31-34H,1-2H3

Standard InChI Key:  RBVCTUJCRSUBKB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476765

   Monbarbatain A

Molecule Features

Natural Product: Yes

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: 478.50

Molecular Weight (Monoisotopic): 478.1416

AlogP: 6.81

#Rotatable Bonds: 3

Polar Surface Area: 99.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.50

CX Basic pKa: ┄

CX LogP: 6.05

CX LogD: 6.01

Aromatic Rings: 6

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: 0.73

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. 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