Summary

IMPPAT Phytochemical identifier: IMPHY009183

Phytochemical name: Sapintoxin A

Synonymous chemical names:
sapintoxin a

External chemical identifiers:
CID:108085, ChEMBL:CHEMBL503534, ZINC:ZINC000042802890

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Chemical structure information

SMILES:
OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@H](C1)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1NC)(C)C

InChI:
InChI=1S/C30H37NO7/c1-15-11-21-20(24(15)34)12-18(14-32)13-22-25-28(4,5)30(25,38-17(3)33)26(16(2)29(21,22)36)37-27(35)19-9-7-8-10-23(19)31-6/h7-11,13,16,20-22,25-26,31-32,36H,12,14H2,1-6H3/t16-,20+,21-,22+,25-,26-,29+,30-/m1/s1

InChIKey:
KBSBUGUKMIUBEE-WQYXQGCUSA-N

DeepSMILES:
OCC=C[C@H][C@@H]C[C@]3OC=O)C)))[C@@H][C@H][C@@]7[C@H][C@H]C%12)C=O)C=C5)C)))))O))C))OC=O)cccccc6NC))))))))))))C)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: 2.417

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Chemical structure download