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Maackiain

PubChem CID: 91510

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Compound Synonyms (-)-Maackiain, Maackiain, 2035-15-6, Inermin, Inermine, L-Maackiain, Maackiaine, CHEBI:99, Trifolirhizin aglycone, (+/-)-Maackiain, TF360D25IJ, (-?)?-Maackiain, (6ar,12ar)-6a,12a-dihydro-6h-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-ol, 3-Hydroxy-8,9-methylenedioxypterocarpan, UNII-TF360D25IJ, 6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a,12a-dihydro-, (6aR,12aR)-, (-)-(6aR,12aR)-maackiain, DTXSID40904139, 6H-(1,3)Dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-3-ol, 6a,12a-dihydro-, (6aR-cis)-, (6aR,12aR)-3-hydroxy-8,9-methylenedioxypterocarpane, 19908-48-6, (6aR,12aR)-6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-ol, (1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol, 6H-[1,3]Dioxolo[4',5':5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a,12a-dihydro-, (6aR,12aR)-, 6H-[1,3]Dioxolo[4',5':5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a,12a-dihydro-, (6aR-cis)-, 6H-[1,3]Dioxolo[4',5':5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a.alpha.,12a.alpha.-dihydro-, (-)-, (6aR,12aR)-6a,12a-Dihydro-6H-(1,3)dioxolo(4',5':5,6)benzofuro(3,2-c)chromen-3-ol, (6aR,12aR)-6a,12a-dihydro-6H-(1,3)dioxolo(5,6)(1)benzofuro(3,2-c)chromen-3-ol, (1R,12R)-5,7,11,19-tetraoxapentacyclo(10.8.0.02,10.04,8.013,18)icosa-2,4(8),9,13(18),14,16-hexaen-16-ol, 6H-(1,3)Dioxolo(4',5':5,6)benzofuro(3,2-c)(1)benzopyran-3-ol, 6a,12a-dihydro-, (6aR,12aR)-, 6H-(1,3)Dioxolo(4',5':5,6)benzofuro(3,2-c)(1)benzopyran-3-ol, 6a,12a-dihydro-, (6aR-cis)-, MFCD00270457, ST077155, (-?)?-Maackiain (Standard), CHEMBL334918, (-)-Maackiain , HPLC Grade, HY-N6051R, DTXCID701332023, HY-N6051, BDBM50535076, LMPK12070050, AKOS003673403, FM73808, DA-59408, MS-24036, XM167289, XM167290, CS-0032251, D85120, Q27105234, (1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.0?,??.0?,?.0??,??]icosa-2,4(8),9,13,15,17-hexaen-16-ol, 6H-(1,3)Dioxolo(4',5':5,6)benzofuro(3,2-c)(1)benzopyran-3-ol, 6aalpha,12aalpha-dihydro-, (-)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 57.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC3CC4C5CCCCC5CCC4C3CC2C1
Np Classifier Class Pterocarpan
Deep Smiles Occcccc6)OC[C@@H][C@H]6Occ5cccc6)OCO5
Heavy Atom Count 21.0
Classyfire Class Isoflavonoids
Scaffold Graph Node Level C1CCC2C(C1)OCC1C3CC4OCOC4CC3OC21
Classyfire Subclass Furanoisoflavonoids
Isotope Atom Count 0.0
Molecular Complexity 415.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P13866, P31639, n.a., P47199, Q9Y6L6, Q9NPD5, P27338, P21397
Iupac Name (1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT582, NPT261
Xlogp 2.5
Gsk 4 400 Rule True
Molecular Formula C16H12O5
Scaffold Graph Node Bond Level c1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4
Prediction Swissadme 0.0
Inchi Key HUKSJTUUSUGIDC-ZBEGNZNMSA-N
Silicos It Class Soluble
Fcsp3 0.25
Logs -4.53
Rotatable Bond Count 0.0
Logd 2.953
Synonyms (-)-maackiain, inermin, maackiain
Esol Class Soluble
Functional Groups c1cOCO1, cO, cOC
Compound Name Maackiain
Prediction Hob Swissadme 0.0
Exact Mass 284.068
Formal Charge 0.0
Monoisotopic Mass 284.068
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 284.26
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 -3.669612542857143
Inchi InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1
Smiles C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5
Nring 5.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Isoflavonoids