kalmitoxin-III

ID: ALA508263

PubChem CID: 44559352

Max Phase: Preclinical

Molecular Formula: C22H36O8

Molecular Weight: 428.52

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Kalmitoxin III | Kalmitoxin III|CHEMBL508263|NS00093901

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]2C[C@H](O)C(C)(C)[C@@]12O)[C@H]3O

Standard InChI:  InChI=1S/C22H36O8/c1-10(23)30-17-16(26)21-9-19(4,27)11(15(21)25)6-7-12(21)20(5,28)13-8-14(24)18(2,3)22(13,17)29/h11-17,24-29H,6-9H2,1-5H3/t11-,12+,13+,14+,15-,16-,17-,19-,20-,21-,22+/m1/s1

Standard InChI Key:  KXLBNQTUONJRNV-PMXXCYMTSA-N

Molfile:  

     RDKit          2D

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  1 32  1  0
  4 33  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA508263

   KALMITOXIN III

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: 428.52

Molecular Weight (Monoisotopic): 428.2410

AlogP: -0.29

#Rotatable Bonds: 1

Polar Surface Area: 147.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.88

CX Basic pKa: ┄

CX LogP: -1.69

CX LogD: -1.69

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.31

Np Likeness Score: 3.00

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