Summary

IMPPAT Phytochemical identifier: IMPHY000259

Phytochemical name: Tectograndiol

Synonymous chemical names:
tectograndiol

External chemical identifiers:
CID:101967034, ZINC:ZINC000238762386

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Chemical structure information

SMILES:
OC/C=C(/CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H](C2(C)C)O)CO

InChI:
InChI=1S/C20H34O3/c1-14-5-8-17-19(2,3)18(23)9-11-20(17,4)16(14)7-6-15(13-22)10-12-21/h10,16-18,21-23H,1,5-9,11-13H2,2-4H3/b15-10-/t16-,17-,18-,20+/m1/s1

InChIKey:
NUKBVGXOJRJZCO-WMRCICMRSA-N

DeepSMILES:
OC/C=C/CC[C@@H]C=C)CC[C@H][C@@]6C)CC[C@H]C6C)C))O))))))))))))CO

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.416

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Chemical structure download