Azadirachtin

ID: ALA506084

Chembl Id: CHEMBL506084

PubChem CID: 44584063

Max Phase: Preclinical

Molecular Formula: C35H44O16

Molecular Weight: 720.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@@H]4C[C@H]5O[C@@H]5OC=C[C@@]54O)[C@H]4[C@]1(CO[C@]4(O)C(=O)OC)[C@@H]32

Standard InChI:  InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18-,19+,20+,21+,22+,23+,25-,28-,29+,30-,31-,32-,33-,34-,35-/m0/s1

Standard InChI Key:  FTNJWQUOZFUQQJ-GEPYADMXSA-N

Alternative Forms

1. Parent:

   

   ALA506084

   AZADIRACHTIN A

Molecule Features

Natural Product: No

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: 720.72

Molecular Weight (Monoisotopic): 720.2629

AlogP: -0.20

#Rotatable Bonds: 6

Polar Surface Area: 215.34

Molecular Species: NEUTRAL

HBA: 16

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.43

CX Basic pKa:

CX LogP: -0.13

CX LogD: -0.14

Aromatic Rings: 0

Heavy Atoms: 51

QED Weighted: 0.14

Np Likeness Score: 3.46

References

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Source

Source(1):

• Scientific Literature