Isoglycyrol

PubChem CID: 124050

Connections displayed (default: 10).

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Compound Synonyms	Isoglycyrol, 23013-86-7, 9DR3EAN2PI, UNII-9DR3EAN2PI, DTXSID10177570, 1H,7H-Benzofuro(3,2-c)pyrano(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-10-hydroxy-13-methoxy-3,3-dimethyl-, 1H,7H-Benzofuro[3,2-c]pyrano[3,2-g][1]benzopyran-7-one, 2,3-dihydro-10-hydroxy-13-methoxy-3,3-dimethyl-, MLS000697736, CHEMBL495063, SCHEMBL5935152, hydroxy-methoxy-dimethyl-[?]one, DTXCID70100061, HMS2269J18, SMR000470985, 10-Hydroxy-13-methoxy-3,3-dimethyl-2,3-dihydro-1H-benzofuro[3,2-c]pyrano[3,2-g][1]benzopyran-7-one
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	78.1
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CC2CC3CCCCC3CC2C2CC3CCCCC3C12
Np Classifier Class	Coumestan
Deep Smiles	COccCCCOc6ccc%10coccc5c=O)o9)))cccc6)O)))))))))))))C)C
Heavy Atom Count	27.0
Classyfire Class	Isoflavonoids
Scaffold Graph Node Level	OC1OC2CC3OCCCC3CC2C2OC3CCCCC3C12
Classyfire Subclass	Coumestans
Isotope Atom Count	0.0
Molecular Complexity	605.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Uniprot Id	Q16236, P83916, O75496, P17405, P38398, Q9NUW8, n.a., Q03431
Iupac Name	6-hydroxy-21-methoxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,13,15(20)-heptaen-11-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Phenylpropanoids and polyketides
Xlogp	4.1
Gsk 4 400 Rule	False
Molecular Formula	C21H18O6
Scaffold Graph Node Bond Level	O=c1oc2cc3c(cc2c2oc4ccccc4c12)CCCO3
Prediction Swissadme	1.0
Inchi Key	CFWLRXJPRRCJTI-UHFFFAOYSA-N
Silicos It Class	Poorly soluble
Fcsp3	0.2857142857142857
Logs	-5.217
Rotatable Bond Count	1.0
Logd	3.776
Synonyms	glycyrol,iso, isoglycyrol
Esol Class	Moderately soluble
Functional Groups	c=O, cO, cOC, coc
Compound Name	Isoglycyrol
Prediction Hob Swissadme	1.0
Exact Mass	366.11
Formal Charge	0.0
Monoisotopic Mass	366.11
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	366.4
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	-5.371613725925926
Inchi	InChI=1S/C21H18O6/c1-21(2)7-6-12-14(27-21)9-15-17(18(12)24-3)19-16(20(23)26-15)11-5-4-10(22)8-13(11)25-19/h4-5,8-9,22H,6-7H2,1-3H3
Smiles	CC1(CCC2=C(O1)C=C3C(=C2OC)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)C
Nring	5.0
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Isoflavonoids

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28. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
29. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Reference:
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41. Outgoing r'ship FOUND_IN to/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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57. Outgoing r'ship FOUND_IN to/from Ulmus Glabra (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Waldheimia Glabra (Plant) Rel Props:Reference:

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Isoglycyrol

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Phytochemical Properties

Associated Connections 58

Plant Connections 58