Summary

IMPPAT Phytochemical identifier: IMPHY002395

Phytochemical name: Balanitin 2

Synonymous chemical names:
balanitin 2

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC4C3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C50H80O21/c1-20-8-13-50(64-17-20)21(2)32-29(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-47-43(70-45-40(60)37(57)33(53)22(3)65-45)42(36(56)30(16-51)67-47)69-46-41(61)38(58)35(55)31(68-46)19-63-44-39(59)34(54)28(52)18-62-44/h6,20-22,24-47,51-61H,7-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29?,30+,31+,32?,33-,34-,35+,36+,37+,38-,39+,40+,41+,42-,43+,44-,45-,46-,47+,48-,49-,50+/m0/s1

InChIKey:
QZSVZGSMQMMOAO-OBJDTETASA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CCC5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3OCCC(OC4CCCC(COC5CCCCO5)O4)C3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)C3OC3CCCCO3)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)C3CC3CCCCC3)C2)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: Spirostane steroids

NP-Likeness score: 2.388

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Chemical structure download