Summary

IMPPAT Phytochemical identifier: IMPHY001002

Phytochemical name: (1R,2S,3S,4S,6R,10S,11S,13S,14S)-3,7,10-Trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-4,6,9,14-tetrol

Synonymous chemical names:
cinncassiol d4

External chemical identifiers:
CID:46173971

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Chemical structure information

SMILES:
O[C@H]1C[C@]2([C@@H]([C@@H]1C)[C@H]1OC3(CC2(C)[C@H]2[C@]1(O)[C@@]3([C@@H](C2)C(C)C)C)O)O

InChI:
InChI=1S/C20H32O5/c1-9(2)11-6-13-16(4)8-19(23)17(11,5)20(13,24)15(25-19)14-10(3)12(21)7-18(14,16)22/h9-15,21-24H,6-8H2,1-5H3/t10-,11+,12+,13+,14+,15-,16?,17-,18-,19?,20-/m1/s1

InChIKey:
HYKMWLWHCAPOKZ-GNUHJVPASA-N

DeepSMILES:
O[C@H]C[C@][C@@H][C@@H]5C))[C@H]OCCC7C)[C@H][C@]7O)[C@@]6[C@@H]C5)CC)C)))C))))))O)))))O

Functional groups:
CC(C)(O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2C3CC4OC(C2C1)C1C4CCC31

Scaffold Graph/Node level:
C1CC2C3CC4OC(C2C1)C1C4CCC31

Scaffold Graph level:
C1CC2C3CC4CC(C2C1)C1C4CCC31

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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: Picrotoxane sesquiterpenoids

NP-Likeness score: 3.026

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Chemical structure download