(E)-4beta-Methoxy-3beta-hydroxy-(-)-scirpusin A

ID: ALA4203922

PubChem CID: 145976795

Max Phase: Preclinical

Molecular Formula: C29H24O8

Molecular Weight: 500.50

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)c(O)c2)O3)cc1O

Standard InChI:  InChI=1S/C29H24O8/c1-36-25-7-3-15(8-24(25)35)2-4-16-9-21(32)14-26-27(16)28(18-10-19(30)13-20(31)11-18)29(37-26)17-5-6-22(33)23(34)12-17/h2-14,28-35H,1H3/b4-2+/t28-,29+/m1/s1

Standard InChI Key:  GNUSRCGBWQRXLO-BLDUECSVSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4203922

   ---

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: 500.50

Molecular Weight (Monoisotopic): 500.1471

AlogP: 5.36

#Rotatable Bonds: 5

Polar Surface Area: 139.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.55

CX Basic pKa: ┄

CX LogP: 5.50

CX LogD: 5.47

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.16

Np Likeness Score: 1.49

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