Asphodelin
PubChem CID: 182665
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| Compound Synonyms | 51419-55-7, Asphodelin, CHEMBL3104734, DTXSID10965737, (1,2'-Bianthracene)-9,9',10,10'-tetrone, 1',4,5,8'-tetrahydroxy-2,6'-dimethyl-, 1',4,5,8'-Tetrahydroxy-2,6'-dimethyl[1,2'-bianthracene]-9,9',10,10'-tetrone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CC(C3CCCC4C(C)C5CCCCC5C(C)C34)CCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | CcccO)ccc6)C=O)ccC6=O))cO)ccc6))ccC)cccc6C=O)cccccc6C%10=O)))O)))))))))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CC(C3CCCC4C(O)C5CCCCC5C(O)C34)CCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)-4,5-dihydroxy-2-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H18O8 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2cc(-c3cccc4c3C(=O)c3ccccc3C4=O)ccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BXWGUDGILDGCGB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0666666666666666 |
| Logs | -5.282 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.484 |
| Synonyms | asphodelin |
| Esol Class | Poorly soluble |
| Functional Groups | cC(c)=O, cO |
| Compound Name | Asphodelin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 506.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.066957621052633 |
| Inchi | InChI=1S/C30H18O8/c1-11-8-16-22(18(32)9-11)29(37)23-15(26(16)34)7-6-14(27(23)35)20-12(2)10-19(33)24-25(20)28(36)13-4-3-5-17(31)21(13)30(24)38/h3-10,31-33,35H,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)C4=C5C(=C(C=C4C)O)C(=O)C6=C(C5=O)C=CC=C6O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Asphodelus Tenuifolius (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Kniphofia Ensifolia (Plant) Rel Props:Source_db:cmaup_ingredients