3-EPICARYOPTIN

ID: ALA2269693

Max Phase: Preclinical

Molecular Formula: C26H36O9

Molecular Weight: 492.57

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1

Standard InChI: InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20+,21+,22+,23+,24+,25+,26-/m1/s1

Standard InChI Key: QVORLEZTALRJNW-WBTQUOTHSA-N

Associated Targets(non-human)

Athalia rosae ruficornis 105 Activities

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

Henosepilachna vigintioctopunctata 143 Activities

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

Spodoptera littoralis 798 Activities

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

Spodoptera litura 1708 Activities

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

Earias vittella 130 Activities

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

Properties

Molecular Weight: 492.57	Molecular Weight (Monoisotopic): 492.2359	AlogP: 2.90	#Rotatable Bonds: 5
Polar Surface Area: 109.89	Molecular Species: NEUTRAL	HBA: 9	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 9	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: 1.64	CX LogD: 1.64
Aromatic Rings: 0	Heavy Atoms: 35	QED Weighted: 0.32	Np Likeness Score: 3.14

References

1. Nishida R, Kawai K, Amano T, Kuwahara Y. (2004) Pharmacophagous feeding stimulant activity of neo-clerodane diterpenoids for the turnip sawfly, Athalia rosae ruficornis, 32 (1): [10.1016/S0305-1978(03)00160-1]
2. Govindachari T, Suresh G, Gopalakrishan G, Wesley S, Singh N. (1999) Antifeedant activity of some diterpenoids, 70 (3): [10.1016/S0367-326X(99)00033-7]
3. Krishna Kumari GN, Balachandran J, Aravind S, Ganesh MR.. (2003) Antifeedant and growth inhibitory effects of some neo-clerodane diterpenoids isolated from Clerodendron species (Verbenaceae) on Earias vitella and Spodoptera litura., 51 (6): [PMID:12617583] [10.1021/jf025920a]