Imbricatin
PubChem CID: 14237636
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| Compound Synonyms | Imbricatin, 84504-71-2, 9,10-Dihydro-6-methoxy-5H-phenanthro[4,5-bcd]pyran-2,7-diol, CHEMBL5289753, 5-methoxy-2-oxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(14),4(16),5,7,11(15),12-hexaene-6,13-diol, 5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-6,13-diol, DTXSID001318523, JDA50471, BDBM50611763, AKOS040762939 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CCCC4CCC(C1)C2C34 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | COccO)ccc-ccOCc%106)))cccc6CC%10))))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CC2CCC3CCCC4OCC(C1)C2C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-6,13-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O4 |
| Scaffold Graph Node Bond Level | c1cc2c3c(c1)COc1cccc(c1-3)CC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNUBOQVVIAMPSG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -4.211 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.98 |
| Synonyms | imbricatin |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | Imbricatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.28 |
| 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 | -3.5632607999999997 |
| Inchi | InChI=1S/C16H14O4/c1-19-16-11-7-20-13-6-10(17)4-8-2-3-9(5-12(16)18)14(11)15(8)13/h4-6,17-18H,2-3,7H2,1H3 |
| Smiles | COC1=C(C=C2CCC3=C4C2=C1COC4=CC(=C3)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Coelogyne Nitida (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Coelogyne Ovalis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Dacrycarpus Imbricatus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pholidota Imbricata (Plant) Rel Props:Reference:ISBN:9788185042114 - 5. Outgoing r'ship
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