Brachangobinan C

ID: ALA4587287

PubChem CID: 54576103

Max Phase: Preclinical

Molecular Formula: C30H40O9

Molecular Weight: 544.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc([C@@H](O)[C@@H](COC(=O)CC(C)C)Oc2ccc(/C=C/COC(=O)CC(C)C)cc2OC)ccc1O

Standard InChI:  InChI=1S/C30H40O9/c1-19(2)14-28(32)37-13-7-8-21-9-12-24(26(16-21)36-6)39-27(18-38-29(33)15-20(3)4)30(34)22-10-11-23(31)25(17-22)35-5/h7-12,16-17,19-20,27,30-31,34H,13-15,18H2,1-6H3/b8-7+/t27-,30-/m1/s1

Standard InChI Key:  BNPCIGKUSXWQMX-FQTWUVKASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4587287

   [(E)-3-[4-[(1R,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(3-methylbutanoyloxy)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enyl] 3-methylbutanoate

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: 544.64

Molecular Weight (Monoisotopic): 544.2672

AlogP: 5.08

#Rotatable Bonds: 15

Polar Surface Area: 120.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.91

CX Basic pKa: ┄

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: 0.82

References

1. Odonbayar B, Murata T, Suganuma K, Ishikawa Y, Buyankhishig B, Batkhuu J, Sasaki K..  (2019)  Acylated Lignans Isolated from Brachanthemum gobicum and Their Trypanocidal Activity.,  82  (4): [PMID:30896183] [10.1021/acs.jnatprod.8b00670]

Source

Source(1):

• Scientific Literature