Summary

IMPPAT Phytochemical identifier: IMPHY012537

Phytochemical name: Dihydrosamidin

Synonymous chemical names:
dihydrosamidin

External chemical identifiers:
CID:442128, ChEMBL:CHEMBL3039391, ChEBI:4583, ZINC:ZINC000000777953, FDASRS:OD3R5Q8OVH, SureChEMBL:SCHEMBL12062121, MolPort-001-740-512

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Chemical structure information

SMILES:
CC(CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C

InChI:
InChI=1S/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1

InChIKey:
ALKTVPFKDYZFGA-WOJBJXKFSA-N

DeepSMILES:
CCCC=O)O[C@@H][C@H]OC=O)C)))ccOC6C)C)))cccc6oc=O)cc6)))))))))))))))C

Functional groups:
CC(=O)OC, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)CCCO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 2.103

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Chemical structure download