Summary

IMPPAT Phytochemical identifier: IMPHY011160

Phytochemical name: Solacapine

Synonymous chemical names:
solacapine

External chemical identifiers:
CID:442983, ChEBI:9184, ZINC:ZINC000008234361, SureChEMBL:SCHEMBL3124623

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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]([C@@H]2[C@@H]([C@H]1NC[C@@H](C[C@@H]1O)C)C)O)C)C

InChI:
InChI=1S/C27H48N2O2/c1-15-11-23(31)25(29-14-15)16(2)24-22(30)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,29-31H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27+/m1/s1

InChIKey:
SSDNUGHQUZHHEE-YGUMODFPSA-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@H]NC[C@@H]C[C@@H]6O)))C)))))C)))O))))C)))))))))C

Functional groups:
CN, CNC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1

Scaffold Graph/Node level:
C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1

Scaffold Graph level:
C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1

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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: 2.413

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Chemical structure download