Summary

IMPPAT Phytochemical identifier: IMPHY002035

Phytochemical name: Ravifoline

Synonymous chemical names:
ravifoline

External chemical identifiers:
CID:101670644

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C

InChI:
InChI=1S/C44H71NO14/c1-19-9-14-44(45-17-19)20(2)30-28(59-44)16-27-25-8-7-23-15-24(10-12-42(23,5)26(25)11-13-43(27,30)6)56-41-38(58-40-37(52)35(50)32(47)22(4)55-40)33(48)29(18-53-41)57-39-36(51)34(49)31(46)21(3)54-39/h7,19-22,24-41,45-52H,8-18H2,1-6H3/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-/m1/s1

InChIKey:
FMTSLKKSGAUWJE-GJZSKCTMSA-N

DeepSMILES:
C[C@@H]CC[C@@]NC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O[C@@H]OC[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6OCC(OC7CCCCO7)CC6OC6CCCCO6)CC5CCC34)O2)NC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)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: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.336

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Chemical structure download