Summary

IMPPAT Phytochemical identifier: IMPHY008224

Phytochemical name: Gymnosporol

Synonymous chemical names:
gymnosporol

External chemical identifiers:
CID:101306740, ZINC:ZINC000238768697

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Chemical structure information

SMILES:
O=C1C=C2[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=O)C([C@@H]1[C@@H](C2)O)(C)C)C)C

InChI:
InChI=1S/C30H46O3/c1-25(2)11-12-27(5)13-14-29(7)18(19(27)16-25)15-20(31)24-28(6)10-9-22(33)26(3,4)23(28)21(32)17-30(24,29)8/h15,19,21,23-24,32H,9-14,16-17H2,1-8H3/t19-,21+,23-,24+,27+,28-,29+,30+/m0/s1

InChIKey:
DEQPUWRVFJBHIM-PAKLJSQCSA-N

DeepSMILES:
O=CC=C[C@@H]CCC)C)CC[C@]6C)CC[C@]%10[C@][C@H]%14[C@@]C)CCC=O)C[C@@H]6[C@@H]C%10)O)))C)C)))))))C))C

Functional groups:
CC(C)=CC(C)=O, CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CC(=O)C23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCC5CCCCC5C4CC(O)C23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCC5CCCCC5C4CC(C)C23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.279

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Chemical structure download