Neomarchantin B

ID: ALA5278061

Max Phase: Preclinical

Molecular Formula: C28H24O5

Molecular Weight: 440.50

Names and Identifiers

Canonical SMILES:  Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(c(O)c1O)Oc1cccc(c1)CC2

Standard InChI:  InChI=1S/C28H24O5/c29-24-14-9-20-5-4-19-2-1-3-23(16-19)33-25-15-11-21(27(30)28(25)31)10-6-18-7-12-22(13-8-18)32-26(24)17-20/h1-3,7-9,11-17,29-31H,4-6,10H2

Standard InChI Key:  IPOMWFZPWNPRIE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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  5 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5278061

   ---

Molecule Features

Natural Product: Yes

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: 440.50

Molecular Weight (Monoisotopic): 440.1624

AlogP: 6.27

#Rotatable Bonds: ┄

Polar Surface Area: 79.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.45

CX Basic pKa: ┄

CX LogP: 7.16

CX LogD: 7.12

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: 1.91

References

1. Asakawa Y, Ludwiczuk A..  (2018)  Chemical Constituents of Bryophytes: Structures and Biological Activity.,  81  (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046]

Source

Source(1):

• Scientific Literature