Summary

IMPPAT Phytochemical identifier: IMPHY002448

Phytochemical name: (1S,2S,4aR,4bR,7S,8aR,10aR)-2-[(2S,3S)-3-[(2R)-2-hydroxy-4-methylpent-3-enyl]-3-methyloxiran-2-yl]-4b,8,8,10a-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,4

Synonymous chemical names:
saponin h

External chemical identifiers:
CID:101634402, ZINC:ZINC000255223346

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@@H]([C@@]32COC(=O)C3)[C@@H]2O[C@@]2(C)C[C@H](C=C(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C36H58O10/c1-19(2)14-20(38)15-35(7)30(46-35)21-8-9-24-33(5)12-11-25(45-31-29(42)28(41)27(40)22(17-37)44-31)32(3,4)23(33)10-13-34(24,6)36(21)16-26(39)43-18-36/h14,20-25,27-31,37-38,40-42H,8-13,15-18H2,1-7H3/t20-,21+,22+,23-,24+,25-,27+,28-,29+,30-,31-,33-,34+,35-,36-/m0/s1

InChIKey:
KPOSIVPPNIGLFV-UCQSOQHXSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@H][C@]6COC=O)C5)))))[C@@H]O[C@@]3C)C[C@H]C=CC)C)))O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(C)=CC, CO, COC(C)=O, CO[C@@H](C)OC, C[C@]1(C)O[C@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2(CO1)C(C1CO1)CCC1C3CCC(OC4CCCCO4)CC3CCC12

Scaffold Graph/Node level:
OC1CC2(CO1)C(C1CO1)CCC1C3CCC(OC4CCCCO4)CC3CCC12

Scaffold Graph level:
CC1CCC2(C1)C(C1CC1)CCC1C3CCC(CC4CCCCC4)CC3CCC12

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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: 2.973

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Chemical structure download