Methyldavallialactone

PubChem CID: 54726724

Connections displayed (default: 10).

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Compound Synonyms	methyldavallialactone, 3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxy-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyran-2-one, 3-((2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl)-4-hydroxy-6-((E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl)pyran-2-one, CHEMBL204677, CHEBI:214095
Topological Polar Surface Area	143.0
Hydrogen Bond Donor Count	4.0
Heavy Atom Count	35.0
Isotope Atom Count	0.0
Molecular Complexity	962.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	2.0
Iupac Name	3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxy-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyran-2-one
Prediction Hob	0.0
Xlogp	3.0
Molecular Formula	C26H22O9
Prediction Swissadme	0.0
Inchi Key	LDTVSIZNVSZWDV-DSJLGJJVSA-N
Fcsp3	0.1538461538461538
Logs	-3.776
Rotatable Bond Count	5.0
Logd	2.001
Compound Name	Methyldavallialactone
Prediction Hob Swissadme	0.0
Exact Mass	478.126
Formal Charge	0.0
Monoisotopic Mass	478.126
Hydrogen Bond Acceptor Count	9.0
Molecular Weight	478.4
Covalent Unit Count	1.0
Total Atom Stereocenter Count	2.0
Total Bond Stereocenter Count	1.0
Esol	-3.4239800285714295
Inchi	InChI=1S/C26H22O9/c1-13-9-20(30)23(25(34-13)15-5-8-17(27)19(29)11-15)24-21(31)12-16(35-26(24)32)6-3-14-4-7-18(28)22(10-14)33-2/h3-12,23,25,27-29,31H,1-2H3/b6-3+/t23-,25-/m1/s1
Smiles	CC1=CC(=O)[C@@H]([C@H](O1)C2=CC(=C(C=C2)O)O)C3=C(C=C(OC3=O)/C=C/C4=CC(=C(C=C4)O)OC)O
Nring	4.0
Defined Bond Stereocenter Count	1.0

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8. Outgoing r'ship FOUND_IN to/from Commiphora Confusa (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Commiphora Kua (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Commiphora Mukul (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
11. Outgoing r'ship FOUND_IN to/from Commiphora Myrrha (Plant) Rel Props:Reference:
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59. Outgoing r'ship FOUND_IN to/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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64. Outgoing r'ship FOUND_IN to/from Tanacetum Vulgare (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Taxus X (Plant) Rel Props:Reference:

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Methyldavallialactone

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Phytochemical Properties

Associated Connections 65

Plant Connections 65