1-Hydroxyanthraquinone
PubChem CID: 8512
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| Compound Synonyms | 1-HYDROXYANTHRAQUINONE, 129-43-1, 1-hydroxyanthracene-9,10-dione, 1-Hydroxy anthraquinone, 9,10-Anthracenedione, 1-hydroxy-, 1-Hydroxy-9,10-anthraquinone, 1-Hydroxyanthrachinon, Hydroxyanthraquinone, Anthraquinone, 1-hydroxy-, alpha-Hydroxyanthraquinone, 1-Hydroxyanthra-9,10-quinone, 1-Hydroxyanthrachinon [Czech], CCRIS 3694, CHEBI:28877, HSDB 7145, UNII-LFU129OE9H, NSC 8640, .alpha.-Hydroxyanthraquinone, EINECS 204-946-7, LFU129OE9H, BRN 1912751, 1-hydroxy-9,10-anthracenedione, NSC-8640, MFCD00058946, ERYTHROXYANTHRAQUINONE, DTXSID1020722, 1-HYDROXYANTHRAQUINONE [HSDB], 1-HYDROXYANTHRAQUINONE [IARC], 1-Hydroxyanthrachinon (Czech), 1-HYDROXYANTHRAQUINONE (IARC), 1-hydroxy-anthraquinone, 1Hydroxyanthrachinon, a-Hydroxyanthraquinone, 4-hydroxyanthraquinone, 9, 1-hydroxy-, Anthraquinone, 1hydroxy, Hydroxyanthraquinone, 1-, 1Hydroxy9,10anthraquinone, CBDivE_013840, DTXCID70722, SCHEMBL145303, 9,10Anthracenedione, 1hydroxy, 9-hydroxy-1,10-anthraquinone, CHEMBL501834, NSC8640, 1-hydroxy-anthracene-9,10-dione, 1-Hydroxyanthra-9,10-quinone #, WLN: L C666 BV IVJ DQ, BDBM50025501, AKOS015856426, CS-W000838, GS-3366, HY-W000838, DA-59930, PD133665, SY052323, 1-Hydroxyanthra-9,10-quinone, AldrichCPR, H0354, NS00014407, 1-hydroxy-9,10-dihydroanthracene-9,10-dione, C02980, O10414, doi:10.14272/BTLXPCBPYBNQNR-UHFFFAOYSA-N.1, Q27103937, 204-946-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | Occcccc6C=O)cccccc6C%10=O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 349.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P06239 |
| Iupac Name | 1-hydroxyanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Class | Anthracenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.5 |
| Superclass | Benzenoids |
| Subclass | Anthraquinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H8O3 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTLXPCBPYBNQNR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -5.205 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.94 |
| Synonyms | 1-Hydroxy-9,10-anthraquinone, 1-Hydroxyanthra-9,10-quinone, 1-Hydroxyanthrachinon, alpha-Hydroxyanthraquinone, Hydroxyanthraquinone, a-Hydroxyanthraquinone, Α-hydroxyanthraquinone, α-hydroxy anthraquinone |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cO |
| Compound Name | 1-Hydroxyanthraquinone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 224.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 224.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.97008594117647 |
| Inchi | InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H |
| Smiles | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Anthraquinones |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cassia Occidentalis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gynochthodes Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Senna Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all