Stypandrol
PubChem CID: 188516
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| Compound Synonyms | Stypandrol, Hemerocallin, 99305-33-6, C09971, 1-[7-(7-acetyl-1,8-dihydroxy-6-methylnaphthalen-2-yl)-1,8-dihydroxy-3-methylnaphthalen-2-yl]ethanone, AC1L4MYV, Hemerocallin (Stypandrol), SureCN4742401, CHEBI:9294, SCHEMBL4742401, DTXSID60912756, NS00094502, Q27108349, 1,1'-(1,1',8,8'-Tetrahydroxy-6,6'-dimethyl[2,2'-binaphthalene]-7,7'-diyl)di(ethan-1-one), 1-[7-(7-acetyl-1,8-dihydroxy-6-methyl-2-naphthyl)-1,8-dihydroxy-3-methyl-2-naphthyl]ethanone, Ethanone, 1,1'-(1,1',8,8'-tetrahydroxy-6,6'-dimethyl(2,2'-binaphthalene)-7,7'-diyl)bis- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 |
| Np Classifier Class | Bisnaphthalenes |
| Deep Smiles | CC=O)ccC)cccc6O))cO)ccc6))cccccc6O))cO)ccc6)C))C=O)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 |
| Classyfire Subclass | Naphthols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[7-(7-acetyl-1,8-dihydroxy-6-methylnaphthalen-2-yl)-1,8-dihydroxy-3-methylnaphthalen-2-yl]ethanone |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H22O6 |
| Scaffold Graph Node Bond Level | c1ccc2cc(-c3ccc4ccccc4c3)ccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCLHKQZTLUKUTE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1538461538461538 |
| Logs | -3.255 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.092 |
| Synonyms | hemerocallin, stypandrol |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O, cO |
| Compound Name | Stypandrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 430.4 |
| 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 | -6.446227200000001 |
| Inchi | InChI=1S/C26H22O6/c1-11-9-15-5-7-17(23(29)21(15)25(31)19(11)13(3)27)18-8-6-16-10-12(2)20(14(4)28)26(32)22(16)24(18)30/h5-10,29-32H,1-4H3 |
| Smiles | CC1=CC2=C(C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C(=C4O)C(=O)C)C)O)O)C(=C1C(=O)C)O |
| Nring | 3.0 |
| 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 Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Corydalis Pallida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hemerocallis Fulva (Plant) Rel Props:Reference:ISBN:9780387706375 - 5. Outgoing r'ship
FOUND_INto/from Hylomecon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all