Dihydromollugin
PubChem CID: 10779560
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| Compound Synonyms | dihydromollugin, 60657-93-4, methyl 6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate, Methyl 6-hydroxy-2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromene-5-carboxylate, methyl 6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo(h)chromene-5-carboxylate, Compound TN1582(SC), CHEMBL459117, SCHEMBL13363941, HY-N7986, KCA65793, AKOS040760370, DA-62884, TS-10121, CS-0138928, E88945, methyl 6-hydroxy-2,2-dimethyl-3H,4H-naphtho[1,2-b]pyran-5-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Deep Smiles | COC=O)ccCCCOc6ccc%10O))cccc6))))))))C)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCOC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O4 |
| Scaffold Graph Node Bond Level | c1ccc2c3c(ccc2c1)CCCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AKPYYGWMASCNAF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.956 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.531 |
| Synonyms | dihydromollugin |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC, cO, cOC |
| Compound Name | Dihydromollugin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 286.32 |
| 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 | -4.481608352380953 |
| Inchi | InChI=1S/C17H18O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-7,18H,8-9H2,1-3H3 |
| Smiles | CC1(CCC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Cairica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all