Erythro-Guaiacylglycerol-beta-O-4'-dehydrodisinapyl ether

ID: ALA2268763

Chembl Id: CHEMBL2268763

Cas Number: 613684-55-2

PubChem CID: 11006411

Max Phase: Preclinical

Molecular Formula: C31H36O11

Molecular Weight: 584.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(/C=C/CO)cc4[C@H]3CO)cc2OC)ccc1O

Standard InChI:  InChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+/t21-,27-,28+,29+/m1/s1

Standard InChI Key:  LCXGTSCVCJANHX-BVTOZUDXSA-N

Alternative Forms

1. Parent:

   

   ALA2268763

   erythro-Guaiacylglycerol-beta-O-4'-dehydrodisinapyl ether

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: 584.62

Molecular Weight (Monoisotopic): 584.2258

AlogP: 3.12

#Rotatable Bonds: 13

Polar Surface Area: 156.53

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.91

CX Basic pKa:

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.20

Np Likeness Score: 1.73

References

1. Cutillo F, D'Abrosca B, DellaGreca M, Fiorentino A, Zarrelli A..  (2003)  Lignans and neolignans from Brassica fruticulosa: effects on seed germination and plant growth.,  51  (21): [PMID:14518939] [10.1021/jf034644c]

Source

Source(1):

• Scientific Literature