21-desethyl-21-isopropylspinosyn A

ID: ALA507589

PubChem CID: 16099409

Max Phase: Preclinical

Molecular Formula: C42H67NO10

Molecular Weight: 746.00

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@H]2C[C@H]3[C@@H]4C=C5C(=O)[C@H](C)[C@@H](O[C@H]6CC[C@H](N(C)C)[C@@H](C)O6)CCC[C@H](C(C)C)OC(=O)C[C@H]5[C@@H]4C=C[C@@H]3C2)[C@@H]1OC

Standard InChI: InChI=1S/C42H67NO10/c1-22(2)34-12-11-13-35(53-37-17-16-33(43(6)7)24(4)49-37)23(3)38(45)32-20-30-28(31(32)21-36(44)52-34)15-14-26-18-27(19-29(26)30)51-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h14-15,20,22-31,33-35,37,39-42H,11-13,16-19,21H2,1-10H3/t23-,24-,25+,26-,27-,28-,29-,30-,31+,33+,34-,35+,37+,39+,40-,41-,42+/m1/s1

Standard InChI Key: IYPRKOAULNIMJB-RBHUZQQLSA-N

Molfile:

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M  END

Associated Targets(non-human)

Heliothis virescens (272 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Spodoptera exigua (540 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Trichoplusia ni (986 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 746.00	Molecular Weight (Monoisotopic): 745.4765	AlogP: 5.73	#Rotatable Bonds: 9
Polar Surface Area: 111.22	Molecular Species: BASE	HBA: 11	HBD: ┄
#RO5 Violations: 3	HBA (Lipinski): 11	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: 8.56	CX LogP: 5.97	CX LogD: 4.78
Aromatic Rings: ┄	Heavy Atoms: 53	QED Weighted: 0.21	Np Likeness Score: 1.74

References

1. Sheehan LS, Lill RE, Wilkinson B, Sheridan RM, Vousden WA, Kaja AL, Crouse GD, Gifford J, Graupner PR, Karr L, Lewer P, Sparks TC, Leadlay PF, Waldron C, Martin CJ.. (2006) Engineering of the spinosyn PKS: directing starter unit incorporation., 69 (12): [PMID:17190446] [10.1021/np0602517]

21-desethyl-21-isopropylspinosyn A

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source