Summary

IMPPAT Phytochemical identifier: IMPHY006541

Phytochemical name: (2R,7S,10R,11S,13S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene-7,13-diol

Synonymous chemical names:
rubijervine

External chemical identifiers:
CID:72627

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@H](O)[C@]2(C3C[C@H]3[C@@H]2[C@H](C)[C@@H]2N3C[C@H](CC2)C)C)C1)C

InChI:
InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21?,22+,23-,24-,25-,26-,27+/m0/s1

InChIKey:
AANKDJLVHZQCFG-LJTVCTDBSA-N

DeepSMILES:
O[C@H]CC[C@]C=CC[C@@H][C@@H]6C[C@H]O)[C@]C6C[C@H][C@@H]5[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))C))))))))C6))C

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: 2.66

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Chemical structure download