musidunin

ID: ALA506974

PubChem CID: 44583803

Max Phase: Preclinical

Molecular Formula: C31H38O11

Molecular Weight: 586.63

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Musidunin | musidunin|CHEMBL506974

Canonical SMILES:  COC(=O)C[C@H]1C(C)(C)O[C@@]23OCC4=C5[C@H](O)C[C@@H](c6ccco6)[C@]5(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4[C@@]12CCC3=O

Standard InChI:  InChI=1S/C31H38O11/c1-15(32)40-26-25-17(24-19(34)12-18(20-8-7-11-38-20)29(24,5)27(26)41-16(2)33)14-39-31-22(35)9-10-30(25,31)21(13-23(36)37-6)28(3,4)42-31/h7-8,11,18-19,21,25-27,34H,9-10,12-14H2,1-6H3/t18-,19+,21-,25+,26+,27-,29-,30+,31+/m0/s1

Standard InChI Key:  WZDPDLRZUKEIJA-ODKKIPFQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA506974

   MUSIDUNIN

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: 586.63

Molecular Weight (Monoisotopic): 586.2414

AlogP: 2.99

#Rotatable Bonds: 5

Polar Surface Area: 147.80

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.38

CX LogD: 1.38

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.31

Np Likeness Score: 2.46

References

1. Nihei K, Asaka Y, Mine Y, Yamada Y, Iigo M, Yanagisawa T, Kubo I..  (2006)  Musidunin and musiduol, insect antifeedants from Croton jatrophoides.,  69  (6): [PMID:16792423] [10.1021/np060068d]

Source

Source(1):

• Scientific Literature