Summary

IMPPAT Phytochemical identifier: IMPHY003080

Phytochemical name: Woodrosin II

Synonymous chemical names:
woodrosin 2, woodrosin ii

External chemical identifiers:
CID:3081906

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Chemical structure information

SMILES:
CCCCCC1CCCCCCCCCC(=O)OC2C(OCC3OC(OC4C(C(OC5C(O1)OC(CO)C(C5O)O)OC(CO)C4O)OC1OC(C)C(C(C1OC(=O)C(CC)C)O)OC(=O)C(CC)C)C(O)C(C3OC(=O)C(CC)C)OC(=O)C(C)C)OC(C(C2O)O)CO

InChI:
InChI=1S/C65H110O30/c1-11-15-21-24-36-25-22-19-17-16-18-20-23-26-41(69)88-53-45(73)42(70)37(27-66)84-62(53)81-30-40-50(90-59(79)33(8)13-3)52(91-57(77)31(5)6)48(76)61(87-40)93-51-44(72)39(29-68)86-65(94-54-46(74)43(71)38(28-67)85-64(54)83-36)56(51)95-63-55(92-60(80)34(9)14-4)47(75)49(35(10)82-63)89-58(78)32(7)12-2/h31-40,42-56,61-68,70-76H,11-30H2,1-10H3

InChIKey:
CYPSJGBZJZVRGM-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCC=O)OCCOCCOCOCCCOCCO%27)OCCO))CC6O))O)))))))OCCO))C6O)))))OCOCC)CCC6OC=O)CCC))C)))))O))OC=O)CCC))C))))))))))))CO)CC6OC=O)CCC))C)))))OC=O)CC)C)))))))))))OCCC6O))O))CO

Functional groups:
CO, COC(C)=O, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(OC3CCCC(COC4OCCCC4O1)O3)C2OC1CCCCO1

Scaffold Graph/Node level:
OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(OC3CCCC(COC4OCCCC4O1)O3)C2OC1CCCCO1

Scaffold Graph level:
CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(CC3CCCC(CCC4CCCCC4C1)C3)C2CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Saccharolipids

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Resin glycosides

NP-Likeness score: 1.25

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Chemical structure download