Summary

IMPPAT Phytochemical identifier: IMPHY007378

Phytochemical name: (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(((4aR,8aS)-4-isopropyl-1,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl)oxy)tetrahydro-2H-pyran-2-yl)methoxy)tetrahyd

Synonymous chemical names:
sesquiterpene alcohol

External chemical identifiers:
CID:91754221

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Chemical structure information

SMILES:
OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC3(C)CCC([C@@H]4[C@@H]3CC(=CC4)C)C(C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C27H46O11/c1-12(2)14-7-8-27(4,16-9-13(3)5-6-15(14)16)38-26-24(34)22(32)20(30)18(37-26)11-35-25-23(33)21(31)19(29)17(10-28)36-25/h5,12,14-26,28-34H,6-11H2,1-4H3/t14?,15-,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26-,27?/m1/s1

InChIKey:
QTUUQMSYZBNFDW-BLJQVZHCSA-N

DeepSMILES:
OC[C@@H]O[C@H]OC[C@@H]O[C@H]OCC)CCC[C@@H][C@@H]6CC=CC6))C)))))CC)C)))))))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CC=C(C)C, CO, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2C(C1)CCCC2OC1CCCC(COC2CCCCO2)O1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OC3CCCC4CCCCC43)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCCC4CCCCC43)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 2.096

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Chemical structure download