Hematoxylin
PubChem CID: 442514
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| Compound Synonyms | HEMATOXYLIN, 517-28-2, Haematoxylin, Hydroxybrazilin, Hydroxybrasilin, Natural Black 1, Hematoxyline, (+)-Hematoxylin, Hematoxylin hydrate, (+)-haematoxylin, Hydroxylrasilin, hematoxilina, CCRIS 5916, HSDB 4174, EINECS 208-237-3, YKM8PY2Z55, (6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol, NSC 270085, HEMATOXYLIN [MI], C.I. Natural Black 1, HEMATOXYLIN [HSDB], Benz(b)indeno(1,2-d)pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro-, cis-(+)-, CHEBI:5601, CHEMBL477197, hematoxiline, C.I. 75290, DTXSID8020678, NCI-C55889, NSC-270085, 1412-19-7, 8005-33-2, (6aS,11bR)-6,6a,7,11b-tetrahydroindeno[2,1-c]chromene-3,4,6a,9,10-pentaol, (6aS,11bR)-7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol, Benz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro-,(6aS,11bR)-, Hematoxylin (Technical Grade), Hemotoxylin, (6aS,11bR)-7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol, cis-(+)-7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol, Benz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro-, cis-(+)-, 1621-46-1, cid_10603, UNII-YKM8PY2Z55, Ematossilina, (6aS,11bR)-7,11b-dihydro-6H-indeno(2,1-c)chromene-3,4,6a,9,10-pentol, (+)Hematoxylin, BENZ(B)INDENO(1,2-D)PYRAN-3,4,6A,9,10(6H)-PENTOL, 7,11B-DIHYDRO-, (6AS-CIS)-, BENZ[B]INDENO[1,2-D]PYRAN-3,4,6A,9,10(6H)-PENTOL, 7,11B-DIHYDRO-, (6AS-CIS)-, rel-(6aS,11bR)-6,6a,7,11b-Tetrahydroindeno[2,1-c]chromene-3,4,6a,9,10-pentaol, CI 75290, MFCD00078111, SCHEMBL19654, Hematoxylin (Hydroxybrazilin), Natural Black 1, Haematoxylin, DTXSID0093687, GTPL13599, Haematoxylin (C.I. 75290), DTXCID101777594, HMS3656K13, HY-N0116, EINECS 232-337-6, BDBM50263183, LMPK12100063, s2384, AKOS016843524, Benz(b)indeno(1,2-d)pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro- (VAN), CCG-267488, CS-5341, FH43968, FS-4071, NCGC00160144-01, AC-34747, DA-74084, Hematoxylin monohydrate, SAJ special grade, SW219095-1, C09931, Q1146112, BRD-K78342372-001-02-4, BRD-K78342372-001-03-2, Hematoxylin, certified by the Biological Stain Commission, 7,11b-Dihydrobenz[ss]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol, Benz(b)indeno(1,2d)pyran3,4,6a,9,10(6H)pentol, 7,11bdihydro, cis(+), (6aS,11bR)-7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentaol, Benz(b)indeno(1,2-d)pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro-(VAN), Benz(b)indeno(1,2-d)pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro-(VAN) (8CI), 208-237-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CC3CCCCC3C12 |
| Deep Smiles | OcccC[C@@][C@H]c5cc9O))))cccccc6OC%10)))O))O))))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1COC3CCCCC3C12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P12931, P35968, P10721, P00533, P11362, P21802, P08581, P04626, P17948, P29323, P46063, B2RXH2, Q9NUW8, P10636, Q9F4F7, O97447, P28482, P15428, Q13951, P11473, Q9Y6L6, Q9NPD5, P27695, Q99598, n.a., P0DTD1, K9N7C7 |
| Iupac Name | (6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1COc3ccccc3C21 |
| Inchi Key | WZUVPPKBWHMQCE-XJKSGUPXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | haematoxylin, hematoxylin |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Hematoxylin |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| 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 |
| Inchi | InChI=1S/C16H14O6/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/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1 |
| Smiles | C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
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