(E)-4beta-Methoxy-3beta-hydroxy-(-)-epsilon-viniferin

ID: ALA4217270

PubChem CID: 145974942

Max Phase: Preclinical

Molecular Formula: C29H24O7

Molecular Weight: 484.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1O

Standard InChI:  InChI=1S/C29H24O7/c1-35-25-9-3-16(10-24(25)34)2-4-18-11-23(33)15-26-27(18)28(19-12-21(31)14-22(32)13-19)29(36-26)17-5-7-20(30)8-6-17/h2-15,28-34H,1H3/b4-2+/t28-,29+/m1/s1

Standard InChI Key:  CLAWZDXJPJPMIM-BLDUECSVSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4217270

   ---

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: 484.50

Molecular Weight (Monoisotopic): 484.1522

AlogP: 5.66

#Rotatable Bonds: 5

Polar Surface Area: 119.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.59

CX Basic pKa: ┄

CX LogP: 5.80

CX LogD: 5.78

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: 1.38

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