Clemiscosin D

PubChem CID: 13965876

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Compound Synonyms	Clemiscosin D, cleomiscosin D, CHEMBL256915, SCHEMBL10098437, (2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	113.0
Hydrogen Bond Donor Count	2.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC1CCC2CCC3CCC(C4CCCCC4)CC3C2C1
Np Classifier Class	Coumarinolignans
Deep Smiles	OC[C@@H]OccOC))cccc6O[C@H]%10cccOC))ccc6)OC)))O))))))))oc=O)cc6
Heavy Atom Count	30.0
Classyfire Class	Coumarinolignans
Scaffold Graph Node Level	OC1CCC2CCC3OCC(C4CCCCC4)OC3C2O1
Isotope Atom Count	0.0
Molecular Complexity	626.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	2.0
Uniprot Id	n.a.
Iupac Name	(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lignans, neolignans and related compounds
Xlogp	2.1
Gsk 4 400 Rule	False
Molecular Formula	C21H20O9
Scaffold Graph Node Bond Level	O=c1ccc2ccc3c(c2o1)OC(c1ccccc1)CO3
Prediction Swissadme	1.0
Inchi Key	IXSZNNRKGDOXQI-YJBOKZPZSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.2857142857142857
Logs	-4.199
Rotatable Bond Count	5.0
Logd	1.739
Synonyms	aquillochin, cleomiscosin d
Esol Class	Soluble
Functional Groups	CO, c=O, cO, cOC, coc
Compound Name	Clemiscosin D
Prediction Hob Swissadme	1.0
Exact Mass	416.111
Formal Charge	0.0
Monoisotopic Mass	416.111
Hydrogen Bond Acceptor Count	9.0
Molecular Weight	416.4
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	2.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-2.7382350666666677
Inchi	InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-20-14(27-3)6-10-4-5-16(23)29-19(10)21(20)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m0/s1
Smiles	COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO
Nring	4.0
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Coumarins, Lignans

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214. Outgoing r'ship FOUND_IN to/from Zanthoxylum Syncarpum (Plant) Rel Props:Reference:
215. Outgoing r'ship FOUND_IN to/from Zanthoxylum Tetraspermum (Plant) Rel Props:Reference:
216. Outgoing r'ship FOUND_IN to/from Zanthoxylum Triphyllum (Plant) Rel Props:Reference:
217. Outgoing r'ship FOUND_IN to/from Zanthoxylum Tsihanimposa (Plant) Rel Props:Reference:
218. Outgoing r'ship FOUND_IN to/from Zanthoxylum Veneficium (Plant) Rel Props:Reference:

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Grayu

Clemiscosin D

Graph

Phytochemical Properties

Associated Connections 218

Plant Connections 218