Summary

IMPPAT Phytochemical identifier: IMPHY009184

Phytochemical name: Benzoic acid, 2-(methylamino)-, (1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(

Synonymous chemical names:
sapintoxin b

External chemical identifiers:
CID:157762, ChEMBL:CHEMBL504966, ZINC:ZINC000042835071

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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]([C@@H]1O)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1NC)(C)C

InChI:
InChI=1S/C30H37NO8/c1-14-11-19-22(23(14)34)24(35)17(13-32)12-20-25-28(4,5)30(25,39-16(3)33)26(15(2)29(19,20)37)38-27(36)18-9-7-8-10-21(18)31-6/h7-12,15,19-20,22,24-26,31-32,35,37H,13H2,1-6H3/t15-,19-,20+,22+,24-,25-,26-,29+,30-/m1/s1

InChIKey:
CUWDQBAYWDKQOB-WUTJDDJVSA-N

DeepSMILES:
OCC=C[C@H][C@@H]C[C@]3OC=O)C)))[C@@H][C@H][C@@]7[C@H][C@H][C@@H]%12O))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: 2.36

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Chemical structure download