Summary

IMPPAT Phytochemical identifier: IMPHY011152

Phytochemical name: Stagninol

Synonymous chemical names:
stagninol

External chemical identifiers:
CID:6442315

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Chemical structure information

SMILES:
C/C=C(/C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@H](O)OCC3=CC[C@H]2C([C@H]1OC(=O)/C(=C/C)/C)(C)C)C

InChI:
InChI=1S/C25H36O6/c1-8-14(3)21(26)30-17-12-25(7)18(11-10-16-13-29-23(28)19(16)25)24(5,6)20(17)31-22(27)15(4)9-2/h8-10,17-20,23,28H,11-13H2,1-7H3/b14-8+,15-9+/t17-,18+,19-,20+,23-,25+/m1/s1

InChIKey:
QIUKKMVHSSDMOM-ADPOFRAMSA-N

DeepSMILES:
C/C=C/C=O)O[C@@H]C[C@]C)[C@H][C@H]O)OCC5=CC[C@H]9C[C@H]%13OC=O)/C=C/C))/C)))))C)C)))))))))))))))C

Functional groups:
C/C=C(C)C(=O)OC, CC=C(C)C, CO[C@H](C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2COCC2C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1COCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP-Likeness score: 3.079

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Chemical structure download