Summary

IMPPAT Phytochemical identifier: IMPHY009455

Phytochemical name: Solafloridine

Synonymous chemical names:
solafloridine

External chemical identifiers:
CID:12442858, ZINC:ZINC000118935344

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Chemical structure information

SMILES:
O[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](C1=NC[C@@H](CC1)C)C)O)C)C

InChI:
InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-22,24-25,29-30H,5-15H2,1-4H3/t16-,17-,18+,19+,20-,21+,22+,24-,25+,26+,27+/m1/s1

InChIKey:
HFOSABNORYNULM-MYRDXNBBSA-N

DeepSMILES:
O[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=NC[C@@H]CC6))C)))))C)))O))))C)))))))))C

Functional groups:
CN=C(C)C, 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: 2.472

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Chemical structure download