Summary

IMPPAT Phytochemical identifier: IMPHY000792

Phytochemical name: Lablaboside A

Synonymous chemical names:
lablaboside a

External chemical identifiers:
CID:45360303

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Chemical structure information

SMILES:
OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)OC2OC(CO)C(C(C2O)O)O)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O

InChI:
InChI=1S/C54H86O23/c1-22-30(57)33(60)38(65)44(70-22)75-41-35(62)32(59)26(21-56)72-46(41)76-42-37(64)36(63)40(43(67)68)74-47(42)73-29-12-13-51(6)27(50(29,4)5)11-14-53(8)28(51)10-9-23-24-19-49(2,3)15-17-54(24,18-16-52(23,53)7)48(69)77-45-39(66)34(61)31(58)25(20-55)71-45/h9,22,24-42,44-47,55-66H,10-21H2,1-8H3,(H,67,68)

InChIKey:
VLPIKCMVDFDYQR-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCOCCC6O))O))C=O)O))))OCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)OCOCCO))CCC6O))O))O)))))))))))))))C)))))C)))))))))CCC6O))O))OCOCC)CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.228

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Chemical structure download