Rhamnoneuroside B

ID: ALA4792419

PubChem CID: 162671828

Max Phase: Preclinical

Molecular Formula: C35H32O15

Molecular Weight: 692.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1c2c(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)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/C35H32O15/c36-12-23-27(42)29(44)31(46)35(49-23)48-21-11-22-26(28(43)30(45)33(47-22)14-3-6-19(40)20(41)9-14)34-25(21)24(15-7-17(38)10-18(39)8-15)32(50-34)13-1-4-16(37)5-2-13/h1-11,23-24,27,29-33,35-42,44-46H,12H2/t23-,24+,27-,29+,30-,31-,32-,33+,35-/m1/s1

Standard InChI Key:  KWRFGDXQINVWGK-SIQQMFMDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4792419

   ---

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: 692.63

Molecular Weight (Monoisotopic): 692.1741

AlogP: 1.34

#Rotatable Bonds: 6

Polar Surface Area: 256.29

Molecular Species: NEUTRAL

HBA: 15

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.90

CX Basic pKa: ┄

CX LogP: 1.46

CX LogD: 1.44

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.13

Np Likeness Score: 2.03

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