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Bisisodiospyrin

PubChem CID: 169144

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Compound Synonyms Bisisodiospyrin, 30276-87-0, 3DEY9X7TZX, 1',4,4''',8''-Tetrahydroxy-2,2''',3',6''-tetramethyl-[1,2':7',2'':7'',1'''-quaternaphthalen]-1'',4'',5,5',5''',8,8',8'''-octaone, UNII-3DEY9X7TZX, SCHEMBL25938343, DTXSID70184366, (1,2':7',2'':7'',1'''-Quaternaphthalene)-1'',4'',5,5'5''',8,8',8'''-octone, 1',4,4''',8''-tetrahydroxy-2,2''',3',6''-tetramethyl-, 8-hydroxy-2-[8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methylnaphthalene-1,4-dione, [1,2':7',2'':7'',1'''-Quaternaphthalene]-1'',4'',5,5',5''',8,8',8'''-octone, 1',4,4''',8''-tetrahydroxy-2,2''',3',6''-tetramethyl-, 6-METHYL-2-(6-METHYL-7-(2-METHYL-4-OXIDANYL-5,8-BIS(OXIDANYLIDENE)NAPHTHALEN-1-YL)-8-OXIDANYL-1,4-BIS(OXIDANYLIDENE)NAPHTHALEN-2-YL)-7-(2-METHYL-4-OXIDANYL-5,8-BIS(OXIDANYLIDENE)NAPHTHALEN-1-YL)-8-OXIDANYL-NAPHTHALENE-1,4-DIONE
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 217.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC(C2CC(C)C3CCC(C4CCCC5C(C)CCC(C)C54)CC3C2C)C(C)C2CC(C3CCCC4C(C)CCC(C)C43)CCC12
Np Classifier Class Naphthoquinones
Deep Smiles O=CC=CC=O)cc6cO)ccc6)C))ccC)cccc6C=O)C=CC6=O)))))))O)))))))))))C=CC=O)ccC6=O))cO)ccc6)C))ccC)cccc6C=O)C=CC6=O)))))))O
Heavy Atom Count 56.0
Classyfire Class Naphthalenes
Scaffold Graph Node Level OC1CC(C2CC(O)C3CCC(C4CCCC5C(O)CCC(O)C54)CC3C2O)C(O)C2CC(C3CCCC4C(O)CCC(O)C43)CCC12
Classyfire Subclass Naphthoquinones
Isotope Atom Count 0.0
Molecular Complexity 1810.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 8-hydroxy-2-[8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methylnaphthalene-1,4-dione
Prediction Hob 0.0
Class Naphthalenes
Veber Rule False
Classyfire Superclass Benzenoids
Xlogp 7.2
Superclass Benzenoids
Subclass Naphthoquinones
Gsk 4 400 Rule False
Molecular Formula C44H26O12
Scaffold Graph Node Bond Level O=C1C=C(C2=CC(=O)c3ccc(-c4cccc5c4C(=O)C=CC5=O)cc3C2=O)C(=O)c2cc(-c3cccc4c3C(=O)C=CC4=O)ccc21
Prediction Swissadme 0.0
Inchi Key HIBRRCAYIWFCBY-UHFFFAOYSA-N
Silicos It Class Insoluble
Fcsp3 0.0909090909090909
Logs -7.939
Rotatable Bond Count 3.0
State Solid
Logd 2.112
Synonyms bisisodiospyrin
Esol Class Poorly soluble
Functional Groups O=C1C=C(C2=CC(=O)ccC2=O)C(=O)cc1, O=C1C=CC(=O)cc1, cO
Compound Name Bisisodiospyrin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 746.142
Formal Charge 0.0
Monoisotopic Mass 746.142
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 746.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homopolycyclic compounds
Lipinski Rule Of 5 False
Esol -9.105658857142858
Inchi InChI=1S/C44H26O12/c1-15-9-21-27(49)13-19(41(53)35(21)43(55)33(15)31-17(3)11-29(51)37-23(45)5-7-25(47)39(31)37)20-14-28(50)22-10-16(2)34(44(56)36(22)42(20)54)32-18(4)12-30(52)38-24(46)6-8-26(48)40(32)38/h5-14,51-52,55-56H,1-4H3
Smiles CC1=CC2=C(C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O)C(=O)C(=CC2=O)C5=CC(=O)C6=C(C5=O)C(=C(C(=C6)C)C7=C8C(=O)C=CC(=O)C8=C(C=C7C)O)O
Nring 8.0
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Naphthoquinones
Np Classifier Superclass Naphthalenes

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