Summary

IMPPAT Phytochemical identifier: IMPHY007991

Phytochemical name: Hookeroside B

Synonymous chemical names:
hookeroside b

External chemical identifiers:
CID:21577285, ChEMBL:CHEMBL444815

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI:
InChI=1S/C69H112O34/c1-26-38(74)54(101-58-48(84)43(79)34(25-93-58)97-59-51(87)46(82)53(32(21-71)96-59)100-57-47(83)39(75)29(72)22-90-57)52(88)61(94-26)102-55-40(76)30(73)23-91-62(55)99-37-12-13-66(6)35(65(37,4)5)11-14-68(8)36(66)10-9-27-28-19-64(2,3)15-17-69(28,18-16-67(27,68)7)63(89)103-60-50(86)45(81)42(78)33(98-60)24-92-56-49(85)44(80)41(77)31(20-70)95-56/h9,26,28-62,70-88H,10-25H2,1-8H3/t26-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,61-,62-,66-,67+,68+,69-/m0/s1

InChIKey:
REHKXYHSPOHRPZ-JKMXVPEOSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]CO[C@H][C@@H][C@H]6O))O))O[C@H][C@@H]O)[C@H]O[C@H][C@@H]OC[C@H][C@@H]6O))O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C)))))))))O[C@H][C@@H]6O))C))))))))))))[C@@H][C@H][C@@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCC(COC2CCCCO2)O1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CCCC(COC2CCCCO2)O1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCC(CCC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)C5)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: 1.926

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Chemical structure download