Summary

IMPPAT Phytochemical identifier: IMPHY008938

Phytochemical name: Calotroposide F

Synonymous chemical names:
calotroposide f

External chemical identifiers:
CID:101634856

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Chemical structure information

SMILES:
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CCC3C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C

InChI:
InChI=1S/C56H84O18/c1-29(57)37-19-22-56(61)54(37,7)43(71-52(59)34-15-13-12-14-16-34)28-42-53(6)20-18-36(23-35(53)17-21-55(42,56)60)70-44-25-39(63-9)49(31(3)67-44)73-46-27-41(65-11)51(33(5)69-46)74-47-26-40(64-10)50(32(4)68-47)72-45-24-38(62-8)48(58)30(2)66-45/h12-17,30-33,36-51,58,60-61H,18-28H2,1-11H3/t30-,31-,32-,33-,36+,37?,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48-,49-,50-,51-,53+,54+,55+,56-/m1/s1

InChIKey:
WVIFWIRUJXGCNY-QQVYAMJJSA-N

DeepSMILES:
CO[C@H]C[C@H]O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CCC5C=O)C))))))C)))))O))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O)))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CC3=CCC2C2CCCC12)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CC3CCC2C2CCCC12)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4)CC3CCC2C2CCCC12)C1CCCCC1

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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: Pregnane steroids

NP-Likeness score: 1.731

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Chemical structure download