| Phytochemical Name : Hypericin |
| PCNDIDH0077 |
| Pubchem CID : 3663 |
| Molecular formula: C30H16O8 |
| Canonical SMILES : CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O |
Synonymes : hypericin|548-04-9|Hypericum red|hipericin|hipericina|hypericine|Hyperizin|Mycoporphyrin|SGX301|1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione|Cyclo-Werol|VIMRxyn|C30H16O8|Hypericin [USAN]|SGX-301|Hypericin (SGX301)|EINECS 208-941-0|4,5,7,4',5',7'-Hexahydroxy-2,2'-dimethylnaphthodianthrone|NSC407313|Hypericin & Visible light|NSC 407313|NSC 622946|NSC-407313|UNII-7V2F1075HD|CCRIS 8166|CHEBI:5835|CHEMBL286494|(component of) Hypericum spp (st. John's wort)|7V2F1075HD|NSC622946|1372719-41-9|4,5,7,4',5',7'-Hexahydroxy-2,2'-dimethyl-mesonapthtodianthron|1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro(1,10,9,8-opqra)perylene-7,14-dione|Phenanthro[1,10,9,8-opqra]perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-|9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione|hexahydroxy(dimethyl)[?]dione|1:6:8:10:11:13-hexahydroxy-3:4-dimethyl-meso-naphthodianthrene-7:14-dione|Phenanthro(1,10,9,8-opqra)perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-|5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione|Cyclo werro|hypericin [INN]|MFCD00016683|BiomolKI_000032|BiomolKI2_000040|HYPERICIN [WHO-DD]|SCHEMBL3182|BIDD:PXR0084|BMK1-D8|CHEMBL5082596|SCHEMBL10262695|DTXSID40203270|Hypericin - CAS 548-04-9|Hypericin from Hypericum perforatum|DRG-0113|HY-N0453|BDBM50060874|CCG-36081|HB3934|HSCI1_000202|LMPK13040001|WHO 11835|AKOS015895658|AC-6048|C30-H16-O8|CS-5687|NSC-622946|NCGC00162454-01|NCGC00163378-01|NCGC00163378-02|AS-74733|NCI60_003879|NCI60_006799|LS-175574|FT-0627169|C07606|M01850|A870351|SR-05000002344|Hypericin from Hypericum perforatum, ~95% (HPLC)|Hypericin, primary pharmaceutical reference standard|Q-100618|SR-05000002344-2|BRD-K29673530-001-03-9|Z1736866019|Hypericin is known as an anthroquinone derivative found in St. John's Wort.|3,4,6,7,13,14-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-1,8-dione|3,4,7,8,13,14-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-1,6-dione|1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione stereoisomer|1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione, 9CI|1,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro [1,10,9,8-opqra]perylene-7,14-dione P-conformer|5,7,11,18,22,24-HEXAHYDROXY-13,16-DIMETHYLOCTACYCLO[13.11.1.1(2),(1)?.0(3),?.0?,(2)?.0(1)?,(2)?.0(2)(1),(2)?.0(1)?,(2)?]OCTACOSA-1,3,5,7,10,12,14(28),15(27),16,18,21,23,25-TRIDECAENE-9,20-DIONE|Phenanthro[1,10,9,8-opqra]perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-, stereoisomer|Phenanthro[1,10,9,8-opqra]perylene-7,14-dione,1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-, stereoisomer|Phenanthro[1,9,8-opqra]perylene-7,14-dione,1,3,4,6,8,13-hexahydroxy-10,11-dimethyl-, stereoisomer|rac-(3aM,10aM)-1,3,4,6,8,13-hexahydroxy-10,11- dimethylphenanthro[1,10,9,8-opqra]perylene-7,14- dione |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 3.100 |
| Log Po/w (XLOGP3) : 5.710 |
| Log Po/w (WLOGP) : 5.760 |
| Log Po/w (MLOGP) : 1.360 |
| Log Po/w (SILICOS-IT) : 5.370 |
| Consensus Log Po/w : 4.260 |

