Summary

IMPPAT Phytochemical identifier: IMPHY000705

Phytochemical name: Glutinone

Synonymous chemical names:
alnusenone, glutinone

External chemical identifiers:
CID:10071029, ChEMBL:CHEMBL517609, ChEBI:80831, ZINC:ZINC000040393108, SureChEMBL:SCHEMBL20658083, MolPort-035-706-319

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Chemical structure information

SMILES:
O=C1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C1(C)C

InChI:
InChI=1S/C30H48O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-23H,10-19H2,1-8H3/t21-,22+,23-,27-,28+,29-,30+/m1/s1

InChIKey:
XUPCBKGIPJPDGW-VZTATICASA-N

DeepSMILES:
O=CCC[C@@H]C=CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C))))))))C6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(=CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)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: Glutinane triterpenoids

NP-Likeness score: 2.91

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Chemical structure download