Summary

IMPPAT Phytochemical identifier: IMPHY006921

Phytochemical name: Miscandenin

Synonymous chemical names:
miscandenin

External chemical identifiers:
CID:86294837, ZINC:ZINC000169657092

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Chemical structure information

SMILES:
O=C1O[C@@H]2[C@@H]3C1=COC=C[C@]3(C)C[C@H]1[C@H]2C(=C)C(=O)O1

InChI:
InChI=1S/C15H14O5/c1-7-10-9(19-13(7)16)5-15(2)3-4-18-6-8-11(15)12(10)20-14(8)17/h3-4,6,9-12H,1,5H2,2H3/t9-,10+,11-,12-,15+/m0/s1

InChIKey:
RDKCUUKYUOOMPS-NKSTYXRASA-N

DeepSMILES:
O=CO[C@@H][C@@H]C5=COC=C[C@]7C)C[C@H][C@H]%11C=C)C=O)O5

Functional groups:
C=C1CCOC1=O, O=C1OC[C@H]2CC=COC=C12

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC3C=COC=C4C(=O)OC(C43)C12

Scaffold Graph/Node level:
CC1C(O)OC2CC3CCOCC4C(O)OC(C21)C34

Scaffold Graph level:
CC1CC2CC3CCCCC4C(C)CC(C2C1C)C34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Elemane sesquiterpenoids

NP-Likeness score: 3.074

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Chemical structure download