Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009418

Phytochemical name: Euphorbiasteroid

Synonymous chemical names:
euphorbiasteroid

External chemical identifiers:
CID:CID_15940183, ChEMBL:CHEMBL1437184, ZINC:ZINC000100125800, MolPort-039-141-240

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Chemical structure information

SMILES:
O=C(O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@H](OC(=O)C)[C@@]1(CC[C@H]3[C@@H](/C=C(/C2=O)\C)C3(C)C)CO1)OC(=O)C)Cc1ccccc1

InChI:
InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14+/t19-,23-,24+,26+,27-,29-,31+,32+/m0/s1

InChIKey:
SDGDWRYYHQOQOJ-XXMLZKCSSA-N

DeepSMILES:
O=CO[C@H][C@@H]C)C[C@][C@H]5[C@H]OC=O)C)))[C@@]CC[C@H][C@@H]/C=C/C%11=O))\C)))C3C)C))))))CO3)))))OC=O)C))))))))Ccccccc6

Functional groups:
CC(=O)OC, C[C@]1(C)CO1, C/C(=C\C)C(=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1ccccc1)OC1CCC2C(=O)C=CC3CC3CCC3(CO3)CC12

Scaffold Graph/Node level:
OC(CC1CCCCC1)OC1CCC2C(O)CCC3CC3CCC3(CO3)CC12

Scaffold Graph level:
CC(CC1CCCCC1)CC1CCC2C(C)CCC3CC3CCC3(CC3)CC12

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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: Lathyrane diterpenoids

NP-Likeness score: 2.365

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Chemical structure download