Summary

IMPPAT Phytochemical identifier: IMPHY008939

Phytochemical name: Calotroposide G

Synonymous chemical names:
calotroposide g

External chemical identifiers:
CID:101634857

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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

InChI:
InChI=1S/C49H72O15/c1-26(50)33-17-20-49(54)47(33,6)38(62-45(52)30-13-11-10-12-14-30)25-37-46(5)18-16-32(21-31(46)15-19-48(37,49)53)61-39-23-35(56-8)43(28(3)59-39)64-41-24-36(57-9)44(29(4)60-41)63-40-22-34(55-7)42(51)27(2)58-40/h10-15,27-29,32-44,51,53-54H,16-25H2,1-9H3/t27-,28-,29-,32+,33?,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49-/m1/s1

InChIKey:
NOSAHRWCQMENMW-QCZVQURFSA-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

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(OC6CCCCO6)CO5)CO4)CC3=CCC2C2CCCC12)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CC3CCC2C2CCCC12)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCCC6)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: 2.001

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Chemical structure download