Schwarzinicine D

ID: ALA4554888

PubChem CID: 155556573

Max Phase: Preclinical

Molecular Formula: C30H37NO7

Molecular Weight: 523.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CCC(Cc2ccc(OC)c(OC)c2)NCCc2cc(OC)c3c(c2)OCO3)cc1OC

Standard InChI:  InChI=1S/C30H37NO7/c1-32-24-10-7-20(15-26(24)34-3)6-9-23(14-21-8-11-25(33-2)27(16-21)35-4)31-13-12-22-17-28(36-5)30-29(18-22)37-19-38-30/h7-8,10-11,15-18,23,31H,6,9,12-14,19H2,1-5H3

Standard InChI Key:  LDVSZWBQDOPRJF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4554888

   ---

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: 523.63

Molecular Weight (Monoisotopic): 523.2570

AlogP: 4.83

#Rotatable Bonds: 14

Polar Surface Area: 76.64

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.43

CX LogP: 5.19

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.32

Np Likeness Score: 0.37

References

1. Krishnan P, Lee FK, Yap VA, Low YY, Kam TS, Yong KT, Ting KN, Lim KH..  (2020)  Schwarzinicines A-G, 1,4-Diarylbutanoid-Phenethylamine Conjugates from the Leaves of Ficus schwarzii.,  83  (1): [PMID:31935094] [10.1021/acs.jnatprod.9b01160]

Source

Source(1):

• Scientific Literature