Summary

IMPPAT Phytochemical identifier: IMPHY006180

Phytochemical name: Tenacissoside H

Synonymous chemical names:
tenacissoside h

External chemical identifiers:
CID:75412560, MolPort-028-754-178

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Chemical structure information

SMILES:
CCC(C(=O)O[C@@H]1[C@@H](OC(=O)C)[C@]2(C)[C@@H](CC[C@@]32[C@]2([C@H]1[C@@]1(C)CC[C@@H](C[C@@H]1CC2)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)O3)C(=O)C)C

InChI:
InChI=1S/C42H66O14/c1-11-20(2)37(47)54-34-35-39(7)15-13-26(53-29-19-28(48-9)32(23(5)50-29)55-38-31(46)33(49-10)30(45)22(4)51-38)18-25(39)12-16-41(35)42(56-41)17-14-27(21(3)43)40(42,8)36(34)52-24(6)44/h20,22-23,25-36,38,45-46H,11-19H2,1-10H3/t20?,22-,23-,25+,26+,27+,28-,29+,30-,31-,32-,33-,34+,35-,36-,38+,39+,40+,41+,42-/m1/s1

InChIKey:
HRSFCYYMBMDMOU-ZIAOJATMSA-N

DeepSMILES:
CCCC=O)O[C@@H][C@@H]OC=O)C)))[C@]C)[C@@H]CC[C@]5[C@][C@H]9[C@@]C)CC[C@@H]C[C@@H]6CC%10))))O[C@H]C[C@@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O))))))))))))))))O3)))))C=O)C))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC56CC57CCCC7CCC46)C3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.758

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Chemical structure download