Summary

IMPPAT Phytochemical identifier: IMPHY002835

Phytochemical name: Dihydroscandenolide

Synonymous chemical names:
dihydroscandenolide

External chemical identifiers:
CID:14081915

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Chemical structure information

SMILES:
CC(=O)OC1CC2OC2(C)CC2C(C3C=C1C(=O)O3)C(C)C(=O)O2

InChI:
InChI=1S/C17H20O7/c1-7-14-11-4-9(16(20)22-11)10(21-8(2)18)5-13-17(3,24-13)6-12(14)23-15(7)19/h4,7,10-14H,5-6H2,1-3H3

InChIKey:
ALQWQVLQHXAWBI-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCOC3C)CCCCC=C%11C=O)O5)))))CC)C=O)O5

Functional groups:
CC1=CCOC1=O, CC1OC1(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3C=C(CCC4OC4CC2O1)C(=O)O3

Scaffold Graph/Node level:
OC1CC2C(CC3OC3CCC3CC2OC3O)O1

Scaffold Graph level:
CC1CC2CC3CC3CCC3CC(CC3C)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.46

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Chemical structure download