Alkannin
PubChem CID: 72521
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| Compound Synonyms | Alkannin, 517-88-4, Alkanna Red, Anchusin, Anchusa acid, Alkannin (VAN), Anchusin (VAN), (-)-Alkannin, Alkanna red (VAN), Anchusa acid (VAN), 23444-65-7, Cerven prirodni 20, Cerven prirodni 20 [Czech], CHEBI:2578, ALKANNIN [MI], EINECS 208-245-7, NSC 94524, 075CRZ9995, NSC 407295, C.I. 75530 (VAN), BRN 3213296, 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione, (-)-(1-Hydroxy-3-isohexenyl)naphthazarine, CHEMBL4127840, (S)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)-1,4-naphthoquinone, 3-08-00-04089 (Beilstein Handbook Reference), (S)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)naphthalene-1,4-dione, NSC-94524, E103, (-)-5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone, (-)-5,8-Dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthalenedione, (-)-5,8-Dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone, 5,8-Dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthalenedione, (S)-, 1,4-Naphthalenedione, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (S)-, 1,4-Naphthalenedione, 5,8-dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-, (-)-, 1,4-Naphthalenedione, 5,8-dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-, (S)-, 1,4-NAPHTHOQUINONE, 5,8-DIHYDROXY-6-(1-HYDROXY-4-METHYL-3-PENTENYL)-, (-)-, C.I. 75530, C.I. Natural Red 20 (VAN), 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methyl-pent-3-enyl]naphthalene-1,4-dione, 5,8-DIHYDROXY-2-((1S)-1-HYDROXY-4-METHYLPENT-3-EN-1-YL)NAPHTHALENE-1,4-DIONE, UNII-075CRZ9995, 5,8-dihydroxy-2-((1S)-1-hydroxy-4-methyl-pent-3-enyl)naphthalene-1,4-dione, 5,8-dihydroxy-2-((1S)-1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione, (-)-5,8-Dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone, (-)-Alkannin, Alkanna red, Anchusa acid, Anchusin, SCHEMBL33968, Alkannin, analytical standard, CHEMBL28457, NEZONWMXZKDMKF-JTQLQIEISA-N, BDBM50271717, BDBM50597697, AKOS025401887, AC-26870, 1ST165849, HY-119874, CS-0078216, NS00080494, Q418237, (S)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione, 1,4-Naphthalenedione, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (S)-(9CI), 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-en-1-yl]-1,4-dihydronaphthalene-1,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CC=CC[C@@H]C=CC=O)ccC6=O))cO)ccc6O))))))))))O))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P11387, n.a. |
| Iupac Name | 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEZONWMXZKDMKF-JTQLQIEISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -3.46 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.936 |
| Synonyms | alkannin |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)ccC1=O, CC=C(C)C, CO, cO |
| Compound Name | Alkannin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 288.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.505682371428571 |
| Inchi | InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1 |
| Smiles | CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alkanna Tinctoria (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18816456 - 3. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Arnebia Hispidissima (Plant) Rel Props:Reference:ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Arnebia Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Eucalyptus Coccifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Rhizomnium Magnifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all