Mansonone H
PubChem CID: 615515
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| Compound Synonyms | Mansonone H, 13383-59-0, Naphtho[1,8-bc]pyran-7,8-dione, 2,3-dihydro-4-hydroxy-3,6,9-trimethyl-, 6-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13)-tetraene-10,11-dione, mansonone-H, Naphtho(1,8-bc)pyran-7,8-dione, 2,3-dihydro-4-hydroxy-3,6,9-trimethyl-, 6-hydroxy-4,8,12-trimethyl-2-oxatricyclo(7.3.1.05,13)trideca-1(12),5,7,9(13)-tetraene-10,11-dione, CHEMBL3892391, 4-Hydroxy-3,6,9-trimethyl-2,3-dihydrobenzo(de)chromene-7,8-dione, 4-Hydroxy-3,6,9-trimethyl-2,3-dihydrobenzo[de]chromene-7,8-dione, 4-Hydroxy-3,6,9-trimethyl-2,3-dihydro-benzo[de]chromene-7,8-dione, 4-Hydroxy-3,6,9-trimethyl-2,3-dihydrobenzo[de]chromene-7,8-dione # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCCC(C1C)C32 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | O=CC=COCCcc6cC%10=O))cC)cc6O)))))))C)))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CC2OCCC3CCCC(C1O)C32 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13)-tetraene-10,11-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O4 |
| Scaffold Graph Node Bond Level | O=C1C=C2OCCc3cccc(c32)C1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMUMUNGCHYCMDR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.146 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.9 |
| Synonyms | mansonone h |
| Esol Class | Soluble |
| Functional Groups | COC1=C(C)C(=O)C(=O)cc1, cO |
| Compound Name | Mansonone H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8845768105263154 |
| Inchi | InChI=1S/C15H14O4/c1-6-4-9(16)10-7(2)5-19-15-8(3)13(17)14(18)11(6)12(10)15/h4,7,16H,5H2,1-3H3 |
| Smiles | CC1COC2=C(C(=O)C(=O)C3=C2C1=C(C=C3C)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Helicteres Angustifolia (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Hibiscus Taiwanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all