Summary

IMPPAT Phytochemical identifier: IMPHY000366

Phytochemical name: Jervine

Synonymous chemical names:
jervine

External chemical identifiers:
CID:10098, ChEMBL:CHEMBL186779, ChEBI:6088, ZINC:ZINC000004098876, FDASRS:19V3ECX465, SureChEMBL:SCHEMBL61568, MolPort-003-873-278

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C(=O)C2=C(C)[C@]4(CC[C@@H]32)O[C@H]2[C@H]([C@H]4C)NC[C@H](C2)C)C1)C

InChI:
InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1

InChIKey:
CLEXYFLHGFJONT-DNMILWOZSA-N

DeepSMILES:
O[C@H]CC[C@]C=CC[C@@H][C@@H]6C=O)C=CC)[C@]CC[C@@H]96)))O[C@H][C@H][C@H]5C))NC[C@H]C6)C)))))))))))))))C6))C

Functional groups:
CC(C)=C(C)C(C)=O, CC=C(C)C, CNC, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=CC3(CCC2C2CC=C4CCCCC4C12)CC1NCCCC1O3

Scaffold Graph/Node level:
OC1C2CC3(CCC2C2CCC4CCCCC4C12)CC1NCCCC1O3

Scaffold Graph level:
CC1C2CC3(CCC2C2CCC4CCCCC4C12)CC1CCCCC1C3

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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: Lysine alkaloids, Pseudoalkaloids

NP Classifier Class: Piperidine alkaloids, Steroidal alkaloids

NP-Likeness score: 3.041

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Chemical structure download