kalmitoxin-VI

ID: ALA509414

PubChem CID: 44559347

Max Phase: Preclinical

Molecular Formula: C24H38O10

Molecular Weight: 486.56

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Kalmitoxin VI | Kalmitoxin VI|CHEMBL509414|NS00093904

Canonical SMILES:  CC(=O)O[C@@H]1[C@@H](O)[C@@]2(O)[C@@H]([C@@H](O)[C@H](O)C2(C)C)[C@](C)(O)[C@@H]2CC[C@@H]3[C@@H](OC(C)=O)[C@]12C[C@@]3(C)O

Standard InChI:  InChI=1S/C24H38O10/c1-10(25)33-18-12-7-8-13-22(6,31)15-14(27)16(28)20(3,4)24(15,32)17(29)19(34-11(2)26)23(13,18)9-21(12,5)30/h12-19,27-32H,7-9H2,1-6H3/t12-,13+,14-,15+,16+,17-,18-,19-,21-,22-,23-,24+/m1/s1

Standard InChI Key:  RHDHLQKXFJOPEK-GVTFTIFXSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA509414

   KALMITOXIN VI

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: 486.56

Molecular Weight (Monoisotopic): 486.2465

AlogP: -0.75

#Rotatable Bonds: 2

Polar Surface Area: 173.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.60

CX Basic pKa: ┄

CX LogP: -2.06

CX LogD: -2.06

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: 2.69

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