Schwarzinicine C

ID: ALA4463554

PubChem CID: 155529898

Max Phase: Preclinical

Molecular Formula: C29H35NO6

Molecular Weight: 493.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CCC(Cc2ccc(OC)c(OC)c2)NCCc2ccc3c(c2)OCO3)cc1OC

Standard InChI:  InChI=1S/C29H35NO6/c1-31-24-10-6-20(16-27(24)33-3)5-9-23(15-22-8-11-25(32-2)28(18-22)34-4)30-14-13-21-7-12-26-29(17-21)36-19-35-26/h6-8,10-12,16-18,23,30H,5,9,13-15,19H2,1-4H3

Standard InChI Key:  PKMRIAOXVIBRBZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4463554

   ---

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: 493.60

Molecular Weight (Monoisotopic): 493.2464

AlogP: 4.83

#Rotatable Bonds: 13

Polar Surface Area: 67.41

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.47

CX LogP: 5.34

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: 0.21

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