Summary

IMPPAT Phytochemical identifier: IMPHY011946

Phytochemical name: Agarospirol

Synonymous chemical names:
agarospirol, agarospirols

External chemical identifiers:
CID:21675005, ChEBI:167410, ZINC:ZINC000014714071

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Chemical structure information

SMILES:
C[C@@H]1CCC=C([C@]21CC[C@H](C2)C(O)(C)C)C

InChI:
InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m1/s1

InChIKey:
ICWHTQRTTHCUHW-NFAWXSAZSA-N

DeepSMILES:
C[C@@H]CCC=C[C@@]6CC[C@H]C5)CO)C)C))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2(CCC1)CCCC2

Scaffold Graph/Node level:
C1CCC2(CC1)CCCC2

Scaffold Graph level:
C1CCC2(CC1)CCCC2

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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: Spirovetivane sesquiterpenoids

NP-Likeness score: 2.815

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Chemical structure download