3,6-Diethoxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

PubChem CID: 10671899

Connections displayed (default: 10).

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Compound Synonyms	di-O-ethylmangostin, CHEMBL517940, 3,6-diethoxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	74.2
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1C2CCCCC2CC2CCCCC21
Np Classifier Class	Plant xanthones
Deep Smiles	CCOcccocccOCC)))ccc6c=O)c%10cc%14CC=CC)C)))))O)))))CC=CC)C)))))OC
Heavy Atom Count	34.0
Classyfire Class	Benzopyrans
Scaffold Graph Node Level	OC1C2CCCCC2OC2CCCCC21
Classyfire Subclass	1-benzopyrans
Isotope Atom Count	0.0
Molecular Complexity	737.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	3,6-diethoxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
Prediction Hob	0.0
Veber Rule	True
Classyfire Superclass	Organoheterocyclic compounds
Xlogp	7.7
Gsk 4 400 Rule	False
Molecular Formula	C28H34O6
Scaffold Graph Node Bond Level	O=c1c2ccccc2oc2ccccc12
Prediction Swissadme	0.0
Inchi Key	URKKQYOYBPWWGJ-UHFFFAOYSA-N
Silicos It Class	Poorly soluble
Fcsp3	0.3928571428571428
Logs	-5.52
Rotatable Bond Count	9.0
Logd	4.689
Synonyms	di-o-ethylmangostin
Esol Class	Poorly soluble
Functional Groups	CC=C(C)C, c=O, cO, cOC, coc
Compound Name	3,6-Diethoxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
Prediction Hob Swissadme	0.0
Exact Mass	466.236
Formal Charge	0.0
Monoisotopic Mass	466.236
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	466.6
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-7.609464682352942
Inchi	InChI=1S/C28H34O6/c1-8-32-20-14-22-25(26(29)18(20)12-10-16(3)4)27(30)24-19(13-11-17(5)6)28(31-7)23(33-9-2)15-21(24)34-22/h10-11,14-15,29H,8-9,12-13H2,1-7H3
Smiles	CCOC1=C(C(=C2C(=C1)OC3=CC(=C(C(=C3C2=O)CC=C(C)C)OC)OCC)O)CC=C(C)C
Nring	3.0
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Xanthones

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27. Outgoing r'ship FOUND_IN to/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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52. Outgoing r'ship FOUND_IN to/from Garcinia Xanthochymus (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Garcinia Xipshuanbannaensis (Plant) Rel Props:Reference:

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3,6-Diethoxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

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Phytochemical Properties

Associated Connections 53

Plant Connections 53