kalmitoxin V

ID: ALA516529

PubChem CID: 44584060

Max Phase: Preclinical

Molecular Formula: C24H36O9

Molecular Weight: 468.54

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Kalmitoxin V | kalmitoxin V|CHEMBL516529|NS00093903

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

Standard InChI:  InChI=1S/C24H36O9/c1-10(25)31-18-19(32-11(2)26)24(30)15(14-17(33-14)20(24,3)4)22(6,29)13-8-7-12-16(27)23(13,18)9-21(12,5)28/h12-19,27-30H,7-9H2,1-6H3/t12-,13+,14+,15+,16-,17+,18-,19-,21-,22-,23-,24+/m1/s1

Standard InChI Key:  UNNXYQQFBSBBGT-DVYZUMFWSA-N

Molfile:  

     RDKit          2D

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    7.2218   -0.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849    0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9300   -2.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3288   -1.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3775    2.2772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  3  1  0
  2  3  1  0
  4  5  1  0
  5 23  1  0
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  6  4  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
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  8 13  1  1
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  3 25  1  6
  2 26  1  1
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 27 29  2  0
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 22 33  1  6
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  5  1  1  0
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  4  2  1  0
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  9 35  1  1
  1 37  1  0
  4 38  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA516529

   KALMITOXIN V

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: 468.54

Molecular Weight (Monoisotopic): 468.2359

AlogP: 0.30

#Rotatable Bonds: 2

Polar Surface Area: 146.05

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.92

CX Basic pKa: ┄

CX LogP: -0.90

CX LogD: -0.90

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.33

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