Hematein
PubChem CID: 135403802
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| Compound Synonyms | HEMATEIN, 475-25-2, Haematein, Hematine, Hydroxybrasilein, 3,4,6a,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-9-one, NSC7333, 88Q1SYD10B, CHEBI:90116, Hematein, for microscopy (Hist.), NSC-7333, Benz[b]indeno[1,2-d]pyran-9(6H)-one, 6a,7-dihydro-3,4,6a,10-tetrahydroxy-, 6a,7-Dihydro-3,4,6a,10-tetrahydroxybenz(b)indeno(1,2-d)pyran-9(6H)-one, Benz(b)indeno(1,2-d)pyran-9(6H)-one, 6a,7-dihydro-3,4,6a,10-tetrahydroxy-, 3,4,6a,10-tetrahydroxy-6a,7-dihydroindeno[2,1-c]chromen-9(6H)-one, NSC 7333, EINECS 207-492-8, BRN 0093039, UNII-88Q1SYD10B, Haematine, AI3-63013, CTK8B3911, MFCD00036187, Spectrum_001226, SpecPlus_000484, HEMATEIN [MI], 4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one, Spectrum2_000612, Spectrum3_001540, Spectrum4_001698, Spectrum5_000376, 3,4,6a,10-Tetrahydroxy-6a,7-dihydrobenz(b)indeno(1,2-d)pyran-9(6H)-one, US8987474, Hematin, (+/-)-HEMATEIN, BSPBio_002960, KBioGR_001996, KBioSS_001706, 4-18-00-03343 (Beilstein Handbook Reference), DivK1c_006580, SCHEMBL169328, SPECTRUM1502253, SPBio_000544, CHEMBL1360563, CHEMBL1730100, HEMATEIN, (+/-)-, SCHEMBL23043849, KBio1_001524, KBio2_001706, KBio2_004274, KBio2_006842, KBio3_002460, DTXSID40874767, HNNSUZPWERIYIL-UHFFFAOYSA-N, BDBM152157, 3,4,10,6a-tetrahydroxy-7,6a-dihydroindeno[2,1-c]chroman-9-one, CCG-39273, STL372875, AKOS024282604, FH59506, SDCCGMLS-0066710.P001, SMP1_000180, NCGC00017347-02, NCGC00017347-03, NCGC00095664-01, NCGC00095664-02, MS-24323, DB-051457, HY-119751, CS-0077926, NS00042443, G12090, SR-05000002557, Q8214058, SR-05000002557-1, Benz[b]indeno[1, 6a,7-dihydro-3,4,6a,10-tetrahydroxy-, 3,4,6a,10-tetrahydroxy-6a,7-dihydrobenzo[b]indeno[1,2-d]pyran-9(6H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(CCC3CC4CCCCC4C32)C1 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | O=CC=CC=CcccO)ccc6CC9COC%13=C%17O)))))O)))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | OC1CCC2C(C1)OCC1CC3CCCCC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one |
| Class | Indanes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | -0.1 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=C3c4ccccc4CC3COC2=C1 |
| Inchi Key | HNNSUZPWERIYIL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | hematine |
| Esol Class | Very soluble |
| Functional Groups | CO, cC1=C2C=CC(=O)C(O)=C2OCC1, cO |
| Compound Name | Hematein |
| Kingdom | Organic compounds |
| Exact Mass | 300.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 300.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,18-21H,5-6H2 |
| Smiles | C1C2=CC(=C(C=C2C3=C4C=CC(=O)C(=C4OCC31O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Indanes |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Ancistrocladus Tectorius (Plant) Rel Props:Reference:ISBN:9788172360481