musiduol

ID: ALA510859

PubChem CID: 44583804

Max Phase: Preclinical

Molecular Formula: C30H38O10

Molecular Weight: 558.62

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Musiduol | musiduol|CHEMBL510859

Canonical SMILES:  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)[C@@H](C(=O)C[C@H]2c2ccco2)[C@]2(C)[C@H](O)C[C@H]3C(C)(C)O[C@]4(O)C(=O)CC[C@]34[C@@H]12

Standard InChI:  InChI=1S/C30H38O10/c1-14(31)38-22-24-28(6,21(35)13-19-26(3,4)40-30(36)20(34)9-10-29(19,24)30)23-17(33)12-16(18-8-7-11-37-18)27(23,5)25(22)39-15(2)32/h7-8,11,16,19,21-25,35-36H,9-10,12-13H2,1-6H3/t16-,19-,21+,22+,23+,24-,25-,27-,28-,29+,30+/m0/s1

Standard InChI Key:  YJNLQHPESINACZ-RCRGFLCOSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA510859

   MUSIDUOL

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: 558.62

Molecular Weight (Monoisotopic): 558.2465

AlogP: 2.69

#Rotatable Bonds: 3

Polar Surface Area: 149.57

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.97

CX Basic pKa: ┄

CX LogP: 1.59

CX LogD: 1.59

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.53

Np Likeness Score: 2.69

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