Summary

IMPPAT Phytochemical identifier: IMPHY007333

Phytochemical name: Unii-E09X2254A7

Synonymous chemical names:
isorubijervine

External chemical identifiers:
CID:99473, ZINC:ZINC000137113743, FDASRS:E09X2254A7, SureChEMBL:SCHEMBL3203238

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Chemical structure information

SMILES:
OC[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]1[C@@H]2[C@H](C)[C@@H]2N1C[C@H](CC2)C)CC=C1[C@]3(C)CC[C@@H](C1)O

InChI:
InChI=1S/C27H43NO2/c1-16-4-7-23-17(2)25-24(28(23)14-16)13-22-20-6-5-18-12-19(30)8-10-26(18,3)21(20)9-11-27(22,25)15-29/h5,16-17,19-25,29-30H,4,6-15H2,1-3H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1

InChIKey:
NMFWDNZLNHRNAT-SBEAXSITSA-N

DeepSMILES:
OC[C@]CC[C@H][C@H][C@@H]6C[C@H][C@@H]9[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))CC=C[C@]6C)CC[C@@H]C6)O

Functional groups:
CC=C(C)C, CN(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21

Scaffold Graph level:
C1CCC2C(C1)CC1C2CC2C3CCC4CCCCC4C3CCC12

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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 alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.571

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Chemical structure download