Bulbophyllanthrin
PubChem CID: 44445443
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | bulbophyllanthrin, 2,4-Dimethoxyphenanthrene-3,5-diol, CHEMBL253981 |
|---|---|
| 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 | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | COccO)cOC))ccc6ccO)cccc6cc%10 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Phenanthrols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2,4-dimethoxyphenanthrene-3,5-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)ccc1ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRZLQDVGZXYWJD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.125 |
| Logs | -4.238 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.139 |
| Synonyms | bulbophyllanthrin |
| Esol Class | Moderately soluble |
| Functional Groups | cO, cOC |
| Compound Name | Bulbophyllanthrin |
| 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 | -4.2012608 |
| Inchi | InChI=1S/C16H14O4/c1-19-12-8-10-7-6-9-4-3-5-11(17)13(9)14(10)16(20-2)15(12)18/h3-8,17-18H,1-2H3 |
| Smiles | COC1=C(C(=C2C(=C1)C=CC3=C2C(=CC=C3)O)OC)O |
| Nring | 3.0 |
| 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 Bulbophyllum Leopardinum (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Calanthe Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dendrobium Candidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysotoxum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dendrobium Fimbriatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Loddigesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all