Rhamnoneuronal C

ID: ALA4794721

PubChem CID: 162675349

Max Phase: Preclinical

Molecular Formula: C29H20O9

Molecular Weight: 512.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1c2c(cc(O)c3c(-c4cc(O)cc(O)c4)c(-c4ccc(O)cc4)oc23)O[C@@H](c2ccc(O)cc2)[C@@H]1O

Standard InChI:  InChI=1S/C29H20O9/c30-16-5-1-13(2-6-16)27-22(15-9-18(32)11-19(33)10-15)23-20(34)12-21-24(29(23)38-27)25(35)26(36)28(37-21)14-3-7-17(31)8-4-14/h1-12,26,28,30-34,36H/t26-,28+/m1/s1

Standard InChI Key:  GBYOLWJPUBIRBY-IAPPQJPRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4794721

   ---

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: 512.47

Molecular Weight (Monoisotopic): 512.1107

AlogP: 4.97

#Rotatable Bonds: 3

Polar Surface Area: 160.82

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.70

CX Basic pKa: ┄

CX LogP: 4.24

CX LogD: 3.45

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: 1.44

References

1. Cho HM,Lee YR,Lee BW,Zhang M,Ryu B,Nghiem DT,Pham HT,Oh WK.  (2020)  Phenolic Constituents of the Roots of Rhamnoneuron balansae with Senolytic Activity.,  83  (12): [PMID:33256407] [10.1021/acs.jnatprod.0c00885]

Source

Source(1):

• Scientific Literature