Deoxyshikonin
PubChem CID: 98914
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| Compound Synonyms | Deoxyshikonin, 43043-74-9, Arnebin 7, 5,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione, UNII-X908DXC99I, NSC 179184, X908DXC99I, 1,4-Naphthalenedione, 5,8-dihydroxy-2-(4-methyl-3-pentenyl)-, DTXSID80195660, NSC-179184, C18133, 5,8-Dihydroxy-2-(4-methyl-3-pentenyl)-1,4-naphthalenedione, 5,8-dihydroxy-2-(4-methylpent-3-en-1-yl)-1,4-dihydronaphthalene-1,4-dione, ARNEBIN-7, SCHEMBL2873443, DTXCID20118151, BCP34278, HY-N2187, NSC179184, AKOS037515090, CCG-208460, FD74236, AC-34651, DA-52444, MS-23859, CS-0019495, D2117, SR-05000013699, SR-05000013699-1, Q27155446, 5,8-Dihydroxy-2-(4-methyl-3-pentenyl)naphthoquinone #, Arnebin VII, Deoxyalkannin, Anhydroalkanin, Arnebin 7, NSC 179184, 5,8-dihydroxy-6-(4-methylpent-3-en-1-yl)naphthalene-1,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CC=CCCC=CC=O)ccC6=O))cO)ccc6O)))))))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., Q9IGQ6, O42275, P81908 |
| Iupac Name | 5,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOMDIEGPEURZJO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -2.988 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.242 |
| Synonyms | arnebin-7, deoxyshikonin |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)ccC1=O, CC=C(C)C, cO |
| Compound Name | Deoxyshikonin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.11636 |
| Inchi | InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3 |
| Smiles | CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=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 Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Arnebia Hispidissima (Plant) Rel Props:Reference:ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Arnebia Nobilis (Plant) Rel Props:Reference:ISBN:9788172360481 - 6. Outgoing r'ship
FOUND_INto/from Eucalyptus Coccifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Rhizomnium Magnifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all