Summary

IMPPAT Phytochemical identifier: IMPHY011376

Phytochemical name: Solanogantine

Synonymous chemical names:
solanogantine

External chemical identifiers:
CID:182388, ZINC:ZINC000139581657

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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]2N1C[C@@H](C[C@@H]2O)C)C)C

InChI:
InChI=1S/C27H46N2O/c1-15-11-23(30)25-16(2)24-22(29(25)14-15)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23+,24+,25-,26+,27+/m1/s1

InChIKey:
RTCXOPGJLHDJMS-CWYHUBGDSA-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]N5C[C@@H]C[C@@H]6O)))C))))))))))C)))))))))C

Functional groups:
CN, CN(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21

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: 2.126

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Chemical structure download