Summary

IMPPAT Phytochemical identifier: IMPHY003656

Phytochemical name: Soladulcamaridine

Synonymous chemical names:
tomatidenol

External chemical identifiers:
CID:91871142, ZINC:ZINC000078817070

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Chemical structure information

SMILES:
C[C@H]1CC[C@]2(NC1)O[C@@H]1[C@H]([C@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C

InChI:
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1

InChIKey:
KWVISVAMQJWJSZ-HOFADDDFSA-N

DeepSMILES:
C[C@H]CC[C@]NC6))O[C@@H][C@H][C@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C

Functional groups:
CC=C(C)C, CN[C@](C)(C)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1

Scaffold Graph level:
C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2

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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: 3.156

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Chemical structure download