Summary

IMPPAT Phytochemical identifier: IMPHY001249

Phytochemical name: arenaran B

Synonymous chemical names:
anemaran-b

External chemical identifiers:
CID:10354206, ChEMBL:CHEMBL448970, ZINC:ZINC000014855788

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Chemical structure information

SMILES:
CC1(C)CCC[C@]2([C@H]1CC[C@]1(C)O[C@@H]1CO2)C

InChI:
InChI=1S/C15H26O2/c1-13(2)7-5-8-14(3)11(13)6-9-15(4)12(17-15)10-16-14/h11-12H,5-10H2,1-4H3/t11-,12+,14-,15-/m0/s1

InChIKey:
KDMDYZZDZDVDQD-NEBZKDRISA-N

DeepSMILES:
CCC)CCC[C@][C@H]6CC[C@]C)O[C@@H]3CO9))))))))C

Functional groups:
COC, C[C@H]1O[C@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2OCC3OC3CCC2C1

Scaffold Graph/Node level:
C1CCC2OCC3OC3CCC2C1

Scaffold Graph level:
C1CCC2CCC3CC3CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Epoxides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP-Likeness score: 3.196

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Chemical structure download