Summary

IMPPAT Phytochemical identifier: IMPHY013594

Phytochemical name: Bacoside B

Synonymous chemical names:
bacoside b

External chemical identifiers:
CID:121596009

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC(=O)[C@@H]3[C@](CCC=C(C)C)(O)C)C)CO)[C@@H]([C@H]([C@@H]1OC1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O

InChI:
InChI=1S/C41H68O13/c1-21(2)9-8-14-40(7,50)29-22-10-11-27-38(5,39(22,6)17-23(29)44)15-12-26-37(3,4)28(13-16-41(26,27)20-43)53-36-33(49)31(47)34(25(18-42)52-36)54-35-32(48)30(46)24(45)19-51-35/h9,22,24-36,42-43,45-50H,8,10-20H2,1-7H3/t22-,24+,25-,26+,27+,28?,29-,30+,31-,32-,33-,34-,35?,36+,38-,39-,40+,41-/m1/s1

InChIKey:
LKCTWIIDXXXXAR-ONFVQLDPSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC=O)[C@@H]5[C@]CCC=CC)C)))))O)C))))))))))C)))))CO)))))))[C@@H][C@H][C@@H]6OCOC[C@@H][C@@H][C@H]6O))O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC3C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC3C2C1

Scaffold Graph/Node level:
OC1CC2CCC3C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC3C2C1

Scaffold Graph level:
CC1CC2CCC3C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC3C2C1

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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: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.554

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Chemical structure download