Rhamnoneuronal B

ID: ALA4781859

PubChem CID: 162664531

Max Phase: Preclinical

Molecular Formula: C29H22O10

Molecular Weight: 530.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1c2c(cc(O)c3c2O[C@H](c2ccc(O)cc2)[C@H]3c2cc(O)cc(O)c2)O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O

Standard InChI:  InChI=1S/C29H22O10/c30-15-4-1-12(2-5-15)27-22(14-7-16(31)10-17(32)8-14)23-20(35)11-21-24(29(23)39-27)25(36)26(37)28(38-21)13-3-6-18(33)19(34)9-13/h1-11,22,26-28,30-35,37H/t22-,26+,27+,28-/m0/s1

Standard InChI Key:  XORXDHNIOULHHE-AXCRSINUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4781859

   ---

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: 530.49

Molecular Weight (Monoisotopic): 530.1213

AlogP: 3.86

#Rotatable Bonds: 3

Polar Surface Area: 177.14

Molecular Species: NEUTRAL

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.87

CX Basic pKa: ┄

CX LogP: 3.72

CX LogD: 3.60

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: 1.88

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