Summary

IMPPAT Phytochemical identifier: IMPHY013480

Phytochemical name: Huzhangoside D

Synonymous chemical names:
huzhangoside d

External chemical identifiers:
CID:49799270, ChEMBL:CHEMBL1171451

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O[C@@H]5OC[C@H]([C@H]([C@H]5O)O)O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O

InChI:
InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)54(86-25)91-49-31(20-65)88-52(47(80)43(49)76)85-23-32-40(73)42(75)46(79)55(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-57-51(39(72)30(68)22-84-57)93-56-48(81)50(37(70)26(2)87-56)92-53-44(77)38(71)29(67)21-83-53/h9,25-26,28-57,65-81H,10-24H2,1-8H3/t25-,26-,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-,60-,61-,62+,63+,64-/m0/s1

InChIKey:
PLQZZVHULIUSEV-FXDKWXKUSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]OC[C@H][C@H][C@H]6O))O))O)))))))O)))))))O))O)))))))))))))))))[C@@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[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(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCC(CCC2CCC(CC3CCCCC3)CC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCC(CC6CCCCC6)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: 2.057

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Chemical structure download