Summary

IMPPAT Phytochemical identifier: IMPHY012661

Phytochemical name: Sclareolide

Synonymous chemical names:
sclareolide

External chemical identifiers:
CID:929262, ChEMBL:CHEMBL304461, ChEBI:156168, ZINC:ZINC000000519827, FDASRS:37W4O0O6E6, SureChEMBL:SCHEMBL83395, MolPort-002-507-502

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Chemical structure information

SMILES:
O=C1C[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C

InChI:
InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1

InChIKey:
IMKJGXCIJJXALX-SHUKQUCYSA-N

DeepSMILES:
O=CC[C@H][C@@]O5)C)CC[C@@H][C@]6C)CCCC6C)C

Functional groups:
CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CCC3CCCCC32)O1

Scaffold Graph/Node level:
OC1CC2C(CCC3CCCCC32)O1

Scaffold Graph level:
CC1CC2CCC3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Norlabdane diterpenoids

NP-Likeness score: 3.046

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Chemical structure download