Summary

IMPPAT Phytochemical identifier: IMPHY011136

Phytochemical name: 4-Hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl 6-o-hexadecanoylhexopyranoside

Synonymous chemical names:
sitoindoside x

External chemical identifiers:
CID:189702

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCC(=O)OCC1OC(OCC2=C(C)CC(OC2=O)C(C2CCC3C2(C)CCC2C3CC3C4(C2(C)C(=O)C=CC4O)O3)C)C(C(C1O)O)O

InChI:
InChI=1S/C50H78O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-42(53)58-29-38-43(54)44(55)45(56)47(61-38)59-28-33-30(2)26-37(60-46(33)57)31(3)34-20-21-35-32-27-41-50(62-41)40(52)23-22-39(51)49(50,5)36(32)24-25-48(34,35)4/h22-23,31-32,34-38,40-41,43-45,47,52,54-56H,6-21,24-29H2,1-5H3

InChIKey:
AGNOSYRBHQJIEE-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCC=O)OCCOCOCC=CC)CCOC6=O)))CCCCCC5C)CCCC6CCCC6C)C=O)C=CC6O))))))O3)))))))))))))C))))))))CCC6O))O))O

Functional groups:
CC1=C(C)C(=O)OCC1, CC1OC1(C)C, CC=CC(C)=O, CO, COC(C)=O, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)CC=C1COC1CCCCO1

Scaffold Graph/Node level:
OC1CCCC23OC2CC2C4CCC(CC5CCC(COC6CCCCO6)C(O)O5)C4CCC2C13

Scaffold Graph level:
CC1CC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)CCC1CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 2.542

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Chemical structure download