Summary

IMPPAT Phytochemical identifier: IMPHY003852

Phytochemical name: Regholarrhenine E

Synonymous chemical names:
regholarrhenine e

External chemical identifiers:
CID:101529338, ZINC:ZINC000255257157

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Chemical structure information

SMILES:
O[C@@H]1C[C@@]2(O)[C@H](C)[C@H](CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@H]3[C@]1(CC2)CN([C@H]3C)C)C)N(C)C

InChI:
InChI=1S/C25H44N2O2/c1-15-20(26(4)5)10-11-23(3)18-9-12-24-14-27(6)16(2)17(24)7-8-19(24)22(18)21(28)13-25(15,23)29/h15-22,28-29H,7-14H2,1-6H3/t15-,16+,17-,18+,19+,20+,21-,22-,23-,24+,25-/m1/s1

InChIKey:
OXOKQBJXPMVNLS-WBYSGCIYSA-N

DeepSMILES:
O[C@@H]C[C@@]O)[C@H]C)[C@H]CC[C@@]6[C@@H][C@@H]%10[C@@H]CC[C@H][C@]5CC9))CN[C@H]5C))C))))))))))C))))NC)C

Functional groups:
CN(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13

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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: 2.35

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Chemical structure download