kalmotoxin-IV

ID: ALA517774

PubChem CID: 44584062

Max Phase: Preclinical

Molecular Formula: C22H34O8

Molecular Weight: 426.51

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Kalmotoxin IV | Kalmitoxin IV|Kalmotoxin IV|CHEMBL517774|NS00093902

Canonical SMILES:  CC(=O)O[C@@H]1[C@@H](O)[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@@]12O)[C@H]3O

Standard InChI:  InChI=1S/C22H34O8/c1-9(23)29-17-15(25)21-8-19(4,26)10(14(21)24)6-7-11(21)20(5,27)13-12-16(30-12)18(2,3)22(13,17)28/h10-17,24-28H,6-8H2,1-5H3/t10-,11+,12+,13+,14-,15-,16+,17-,19-,20-,21-,22+/m1/s1

Standard InChI Key:  PDIUEUBWQHNTIE-WSFASAQISA-N

Molfile:  

     RDKit          2D

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  2  3  1  0
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  4 35  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA517774

   KALMOTOXIN IV

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: 426.51

Molecular Weight (Monoisotopic): 426.2254

AlogP: -0.27

#Rotatable Bonds: 1

Polar Surface Area: 139.98

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.83

CX Basic pKa: ┄

CX LogP: -1.34

CX LogD: -1.34

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: 3.32

References

1. El-Naggar SF, Doskotch RW, ODell TM, Girard L.  (1980)  Antifeedant Diterpenes For the Gypsy Moth Larvae From Kalmia latifolia: Isolation and Characterization of Ten Grayanoids,  43  (5): [10.1021/np50011a016]

Source

Source(1):

• Scientific Literature