Helminthosporin
PubChem CID: 97560
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| Compound Synonyms | Helminthosporin, 518-80-9, 1,5,8-trihydroxy-3-methylanthracene-9,10-dione, MCD0C88HYI, 1,5,8-Trihydroxy-3-methylanthraquinone, NSC-132600, 3-METHYL-1,5,8-TRIHYDROXYANTHRAQUINONE, 9,10-Anthracenedione, 1,5,8-trihydroxy-3-methyl-, Anthraquinone, 1,5,8-trihydroxy-3-methyl-, UNII-MCD0C88HYI, NSC132600, NSC 132600, SCHEMBL9170655, DTXSID70199738, 9, 1,5,8-trihydroxy-3-methyl-, Anthraquinone,5,8-trihydroxy-3-methyl-, Q27283860, 1,5,8-TRIHYDROXY-3-METHYL-9,10-DIHYDROANTHRACENE-9,10-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 | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | CcccO)ccc6)C=O)ccC6=O))cO)ccc6O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5,8-trihydroxy-3-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOOXNSPYGCZLAX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0666666666666666 |
| Logs | -4.163 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.321 |
| Synonyms | helminthosporin |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cO |
| Compound Name | Helminthosporin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 270.24 |
| 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 | -4.019588 |
| Inchi | InChI=1S/C15H10O5/c1-6-4-7-11(10(18)5-6)15(20)13-9(17)3-2-8(16)12(13)14(7)19/h2-5,16-18H,1H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cassia Occidentalis (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Endiandra Xanthocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Helichrysum Subulifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hemsleya Graciliflora (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Plantago Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Senna Lindheimeriana (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Senna Obtusifolia (Plant) Rel Props:Reference:ISBN:9788185042114 - 10. Outgoing r'ship
FOUND_INto/from Senna Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all