Zeylanone
PubChem CID: 5276618
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| Compound Synonyms | Zeylanone, 8,19-dihydroxy-2-methylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4(9),5,7,15(20),16,18-heptaene-3,10,14,21-tetrone, Zeylanon, 8,19-dihydroxy-2-methylpentacyclo(11.8.0.02,11.04,9.015,20)henicosa-1(13),4(9),5,7,15(20),16,18-heptaene-3,10,14,21-tetrone, CHEMBL470457, 5H-Dibenzo[b,h]fluorene-5,6,11,13(5aH)-tetrone, 12,12a-dihydro-1,7-dihydroxy-5a-methyl-, 58967-88-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2C1CC1C(C)C3CCCCC3C(C)C12 |
| Np Classifier Class | Bisnaphthalenes, Naphthoquinones |
| Deep Smiles | Occcccc6C=O)C=CC6=O))CCC5C)C=O)ccC6=O))cO)ccc6 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2C1CC1C(O)C3CCCCC3C(O)C12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 840.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8,19-dihydroxy-2-methylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4(9),5,7,15(20),16,18-heptaene-3,10,14,21-tetrone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H14O6 |
| Scaffold Graph Node Bond Level | O=C1C2=C(C(=O)c3ccccc31)C1C(=O)c3ccccc3C(=O)C1C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVMQJJJRMHQCGD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1818181818181818 |
| Logs | -4.099 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.827 |
| Synonyms | zeylanone |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(C)C(=O)ccC1=O, cC(C)=O, cO |
| Compound Name | Zeylanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.481500457142857 |
| Inchi | InChI=1S/C22H14O6/c1-22-12(19(26)16-10(21(22)28)5-3-7-14(16)24)8-11-17(22)20(27)15-9(18(11)25)4-2-6-13(15)23/h2-7,12,23-24H,8H2,1H3 |
| Smiles | CC12C(CC3=C1C(=O)C4=C(C3=O)C=CC=C4O)C(=O)C5=C(C2=O)C=CC=C5O |
| Nring | 5.0 |
| 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 Diospyros Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Onosma Echioides (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Plumbago Indica (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788190595216 - 4. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all