Summary

IMPPAT Phytochemical identifier: IMPHY009590

Phytochemical name: Picrocrocin

Synonymous chemical names:
picrocrocin

External chemical identifiers:
CID:130796, ChEBI:53168, ZINC:ZINC000005766380, FDASRS:ON5B022511, SureChEMBL:SCHEMBL22180, MolPort-046-861-487

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)C=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1

InChIKey:
WMHJCSAICLADIN-WYWSWGBSSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]CC=CCC6)C)C))C=O)))C)))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(C)=C(C)C=O, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC(OC2CCCCO2)CC1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Megastigmanes

NP-Likeness score: 2.715

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Chemical structure download