Summary

IMPPAT Phytochemical identifier: IMPHY002675

Phytochemical name: Conyaegyptin

Synonymous chemical names:
conyaegyptin

External chemical identifiers:
CID:14733494

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Chemical structure information

SMILES:
CC(CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)OC(=O)/C(=C/CCc1ccc(cc1)C(C)C)/C)CCCC1=CCC(CC1)C(O)(C)C

InChI:
InChI=1S/C35H54O7/c1-23(2)28-17-13-26(14-18-28)12-8-10-25(4)33(38)42-30-22-41-34(32(37)31(30)36)40-21-24(3)9-7-11-27-15-19-29(20-16-27)35(5,6)39/h10,13-15,17-18,23-24,29-32,34,36-37,39H,7-9,11-12,16,19-22H2,1-6H3/b25-10+/t24?,29?,30-,31+,32-,34-/m1/s1

InChIKey:
JTPNAVNBDHZIJG-FAFJIGCWSA-N

DeepSMILES:
CCCO[C@@H]OC[C@H][C@@H][C@H]6O))O))OC=O)/C=C/CCcccccc6))CC)C)))))))))/C))))))))))CCCC=CCCCC6))CO)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CCCc1ccccc1)OC1CCC(OCCCCCC2=CCCCC2)OC1

Scaffold Graph/Node level:
OC(CCCCC1CCCCC1)OC1CCC(OCCCCCC2CCCCC2)OC1

Scaffold Graph level:
CC(CCCCC1CCCCC1)CC1CCC(CCCCCCC2CCCCC2)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: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 1.756

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Chemical structure download