Summary

IMPPAT Phytochemical identifier: IMPHY014312

Phytochemical name: Angeloyl ferutinianin

Synonymous chemical names:
angeloyl ferutinianin

External chemical identifiers:
CID:14563783, ZINC:ZINC000238750026

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Chemical structure information

SMILES:
C/C=C(C(=O)O[C@@H]1C[C@@]([C@H]2[C@@]1(C)CC=C(C[C@@H]2OC(=O)c1ccc(c(c1)O)O)C)(O)C(C)C)/C

InChI:
InChI=1S/C27H36O7/c1-7-17(5)24(30)34-22-14-27(32,15(2)3)23-21(12-16(4)10-11-26(22,23)6)33-25(31)18-8-9-19(28)20(29)13-18/h7-10,13,15,21-23,28-29,32H,11-12,14H2,1-6H3/b17-7-/t21-,22+,23+,26-,27+/m0/s1

InChIKey:
OIVJYFMVWBPZSP-SICYCUDISA-N

DeepSMILES:
C/C=CC=O)O[C@@H]C[C@@][C@H][C@@]5C)CC=CC[C@@H]7OC=O)cccccc6)O))O)))))))))C))))))O)CC)C)))))))/C

Functional groups:
C/C=C(/C)C(=O)OC, CC=C(C)C, CO, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC=CCC2CCCC21)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCCC2CCCC21)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC2CCCC21)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Daucane sesquiterpenoids

NP-Likeness score: 2.468

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Chemical structure download