1H-Naphtho(2,3-c)pyran-1-one, 3,4-dihydro-9,10-dihydroxy-7-methoxy-3-methylene-
PubChem CID: 157661
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| Compound Synonyms | 1H-Naphtho(2,3-c)pyran-1-one, 3,4-dihydro-9,10-dihydroxy-7-methoxy-3-methylene-, 80503-54-4, DTXSID90230374, 9,10-dihydroxy-7-methoxy-3-methylidene-4H-benzo[g]isochromen-1-one, 9,10-dihydroxy-7-methoxy-3-methylidene-4H-benzo(g)isochromen-1-one, DTXCID90152865 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C)C2CC3CCCCC3CC2C1 |
| Np Classifier Class | Naphthalenes and derivatives |
| Deep Smiles | COcccccCC=C)OC=O)c6cc%10cc%14)O)))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | CC1CC2CC3CCCCC3CC2C(O)O1 |
| Classyfire Subclass | Naphthopyranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,10-dihydroxy-7-methoxy-3-methylidene-4H-benzo[g]isochromen-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O5 |
| Scaffold Graph Node Bond Level | C=C1Cc2cc3ccccc3cc2C(=O)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEZBDPPVXYFNMG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.526 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.349 |
| Synonyms | isotoralactone |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC(=C)C, cO, cOC |
| Compound Name | 1H-Naphtho(2,3-c)pyran-1-one, 3,4-dihydro-9,10-dihydroxy-7-methoxy-3-methylene- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 272.25 |
| 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 | -3.9361872 |
| Inchi | InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h4-6,16-17H,1,3H2,2H3 |
| Smiles | COC1=CC(=C2C(=C1)C=C3CC(=C)OC(=O)C3=C2O)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 Cassia Obtusifolia (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Senna Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172363178