Summary

IMPPAT Phytochemical identifier: IMPHY011978

Phytochemical name: Glutinol

Synonymous chemical names:
3beta-hydroxyglutin-5-ene, glut-5-en-3beta-ol, glut-5-en-3β-ol, glut-5-ene-3β-ol, glutin-5(6)-en-3-beta-ol, glutinol

External chemical identifiers:
CID:9932254, ChEMBL:CHEMBL452242, ChEBI:63462, ZINC:ZINC000040980852, SureChEMBL:SCHEMBL3132609, MolPort-035-706-308

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Chemical structure information

SMILES:
O[C@H]1CC[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/C30H50O/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/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1

InChIKey:
HFSACQSILLSUII-ISSAZSKYSA-N

DeepSMILES:
O[C@H]CC[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(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3C4CCCCC4CCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: 3.154

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Chemical structure download