1-Methoxylespeflorin G11

ID: ALA4559025

PubChem CID: 155557472

Max Phase: Preclinical

Molecular Formula: C26H28O6

Molecular Weight: 436.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(CC=C(C)C)c(O)cc2c1[C@@H]1Oc3c(cc(O)c4c3C=CC(C)(C)O4)[C@@H]1CO2

Standard InChI:  InChI=1S/C26H28O6/c1-13(2)6-7-14-18(27)11-20-21(24(14)29-5)25-17(12-30-20)16-10-19(28)23-15(22(16)31-25)8-9-26(3,4)32-23/h6,8-11,17,25,27-28H,7,12H2,1-5H3/t17-,25+/m0/s1

Standard InChI Key:  QECXNZQRRKUQHV-SSOJOUAXSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4559025

   ---

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: 436.50

Molecular Weight (Monoisotopic): 436.1886

AlogP: 5.41

#Rotatable Bonds: 3

Polar Surface Area: 77.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.16

CX Basic pKa: ┄

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.63

Np Likeness Score: 3.09

References

1. Thuy NTT, Lee JE, Yoo HM, Cho N..  (2019)  Antiproliferative Pterocarpans and Coumestans from Lespedeza bicolor.,  82  (11): [PMID:31675225] [10.1021/acs.jnatprod.9b00567]

Source

Source(1):

• Scientific Literature