Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015701

Phytochemical name: Solanocapsine

Synonymous chemical names:
Solanocapsine, solanocapsine

External chemical identifiers:
CID:CID_73419, ChEMBL:CHEMBL2002365, ChEBI:CHEBI:9189, ZINC:ZINC000008234362, FDASRS:WWQ51S32N8

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Chemical structure information

SMILES:
N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@@H]2[C@H](C)[C@@H]2[C@](O1)(O)C[C@H](CN2)C)C)C

InChI:
InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1

InChIKey:
ZPTJKUUQUDRHTL-QAQRTNARSA-N

DeepSMILES:
N[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@@H][C@@H]5[C@H]C)[C@@H][C@]O6)O)C[C@H]CN6))C))))))))))C)))))))))C

Functional groups:
CN, C[C@@](O)(C)OC, CNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CC4NCCCC4OC3CC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CC4NCCCC4OC3CC21

Scaffold Graph level:
C1CCC2CC3C(CC2C1)CC1C3CCC2C3CCCCC3CCC21

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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: 2.809

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Chemical structure download