Summary

IMPPAT Phytochemical identifier: IMPHY000235

Phytochemical name: Prototribestin

Synonymous chemical names:
prototribestin

External chemical identifiers:
CID:101836404

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H]([C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O.[Na+]

InChI:
InChI=1S/C45H74O20S.Na/c1-19(18-59-41-35(52)34(51)32(49)28(16-46)62-41)8-13-45(55)20(2)30-27(64-45)15-26-24-7-6-23-14-22(9-11-43(23,4)25(24)10-12-44(26,30)5)38-40(63-42-36(53)33(50)31(48)21(3)60-42)37(54)39(29(17-47)61-38)65-66(56,57)58;/h6,19-22,24-42,46-55H,7-18H2,1-5H3,(H,56,57,58);/q;+1/p-1/t19-,20-,21-,22-,24+,25-,26-,27?,28+,29+,30-,31-,32+,33+,34-,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,45+;/m0./s1

InChIKey:
LVMODUISYXGXFR-OFIJDRGQSA-M

DeepSMILES:
OC[C@H]O[C@@H][C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@H]C)[C@@]O5)O)CC[C@@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C)))))[C@@H][C@H][C@@H]6OS=O)=O)[O-]))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O.[Na+]

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(C3OCCCC3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C(CCC1CC2C(CC3C2CCC2C4CCC(C5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1

Scaffold Graph level:
C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(C7CCCCC7CC7CCCCC7)CC6CCC54)C3C2)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: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Furostane steroids

NP-Likeness score: 2.259

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Chemical structure download