dumnin

ID: ALA2269341

PubChem CID: 76312362

Max Phase: Preclinical

Molecular Formula: C38H44O11

Molecular Weight: 676.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)[C@@H](c3ccoc3)C[C@@H]3O[C@@]32[C@@]2(C)[C@H](OC(=O)Cc3ccccc3)C[C@H]3C(C)(C)O[C@]4(O)C(=O)CC[C@]34[C@@H]12

Standard InChI:  InChI=1S/C38H44O11/c1-20(39)45-30-31-35(6,37-28(48-37)17-24(23-13-15-44-19-23)34(37,5)32(30)46-21(2)40)27(47-29(42)16-22-10-8-7-9-11-22)18-25-33(3,4)49-38(43)26(41)12-14-36(25,31)38/h7-11,13,15,19,24-25,27-28,30-32,43H,12,14,16-18H2,1-6H3/t24-,25+,27-,28+,30-,31+,32+,34+,35+,36-,37+,38-/m1/s1

Standard InChI Key:  YSLLQQIZGNTXFC-QOEFBTDASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2269341

   DUMNIN

Molecule Features

Natural Product: Yes

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: 676.76

Molecular Weight (Monoisotopic): 676.2884

AlogP: 4.43

#Rotatable Bonds: 6

Polar Surface Area: 151.10

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.97

CX Basic pKa: ┄

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.26

Np Likeness Score: 2.71

References

1. Nihei K, Asaka Y, Mine Y, Ito C, Furukawa H, Ju-Ichi M, Kubo I..  (2004)  Insect antifeedants from tropical plants: structures of dumnin and dumsenin.,  52  (11): [PMID:15161191] [10.1021/jf049819c]

Source

Source(1):

• Scientific Literature