6\"-4-hydroxybenzoyl rhaponticin

ID: ALA4218215

PubChem CID: 145970760

Max Phase: Preclinical

Molecular Formula: C28H28O11

Molecular Weight: 540.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O

Standard InChI:  InChI=1S/C28H28O11/c1-36-22-9-4-15(12-21(22)31)2-3-16-10-19(30)13-20(11-16)38-28-26(34)25(33)24(32)23(39-28)14-37-27(35)17-5-7-18(29)8-6-17/h2-13,23-26,28-34H,14H2,1H3/b3-2+/t23-,24-,25+,26-,28-/m1/s1

Standard InChI Key:  JSNZZWURTDZGLL-LZRUTRTESA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4218215

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 540.52

Molecular Weight (Monoisotopic): 540.1632

AlogP: 2.03

#Rotatable Bonds: 8

Polar Surface Area: 175.37

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.29

CX Basic pKa: ┄

CX LogP: 3.17

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.18

Np Likeness Score: 1.33

References

1. Park S, Kim YN, Kwak HJ, Jeong EJ, Kim SH..  (2018)  Estrogenic activity of constituents from the rhizomes of Rheum undulatum Linné.,  28  (4): [PMID:29402747] [10.1016/j.bmcl.2018.01.063]

Source

Source(1):

• Scientific Literature