Summary

IMPPAT Phytochemical identifier: IMPHY013706

Phytochemical name: 2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]o

Synonymous chemical names:
balanitoside

External chemical identifiers:
CID:131752332

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(O)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O)O)O

InChI:
InChI=1S/C51H84O23/c1-20(19-66-45-40(62)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-47-42(64)39(61)43(31(18-54)71-47)72-48-44(38(60)35(57)30(17-53)70-48)73-46-41(63)36(58)33(55)22(3)67-46/h6,20-22,24-48,52-65H,7-19H2,1-5H3

InChIKey:
YGVBGPSWCYFEAW-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C))))))))C6))C))))))CCC6OCOCCO))CCC6OCOCC)CCC6O))O))O)))))))O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCC(OC4OCCCC4OC4CCCCO4)CO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6OCCCC6OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1

Scaffold Graph level:
C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8CC8CCCCC8)CC7)CC6CCC54)C3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Furostane steroids

NP-Likeness score: 2.093

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Chemical structure download