Summary

IMPPAT Phytochemical identifier: IMPHY009185

Phytochemical name: Sapintoxin C

Synonymous chemical names:
sapintoxin c

External chemical identifiers:
CID:157367, ChEMBL:CHEMBL505667, ZINC:ZINC000042835494

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Chemical structure information

SMILES:
CNc1ccccc1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C(=O)[C@H]3[C@@H](C(=C[C@H]2[C@H]2[C@]1(OC(=O)C)C2(C)C)C)O)C

InChI:
InChI=1S/C30H37NO7/c1-14-12-19-22(23(14)33)24(34)15(2)13-20-25-28(5,6)30(25,38-17(4)32)26(16(3)29(19,20)36)37-27(35)18-10-8-9-11-21(18)31-7/h8-13,16,19-20,22,24-26,31,34,36H,1-7H3/t16-,19-,20+,22+,24-,25-,26-,29+,30-/m1/s1

InChIKey:
KESIQXYRXFIECZ-UNEHIJSCSA-N

DeepSMILES:
CNcccccc6C=O)O[C@@H][C@@H]C)[C@]O)[C@@H]C=CC=O)[C@H]5[C@@H]C=C[C@H]%10[C@H][C@]%14OC=O)C)))C3C)C))))))C))O))))C

Functional groups:
CC(=O)OC, CC(C)=CC, CC1=CCCC1=O, CO, cC(=O)OC, cNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2C3C=CC(=O)C3CC=CC2C2CC12)c1ccccc1

Scaffold Graph/Node level:
OC1CCC2C1CCCC1C3CC3C(OC(O)C3CCCCC3)CC21

Scaffold Graph level:
CC(CC1CC2C3CCC(C)C3CCCC2C2CC12)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Tetracyclic diterpenoids, Tigliane diterpenoids

NP-Likeness score: 2.325

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Chemical structure download