batatasin III
PubChem CID: 10466989
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| Compound Synonyms | batatasin III, 56684-87-8, 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxyphenol, 1-(3-Hydroxy-5-methoxyphenyl)-2-(3-hydroxyphenyl)ethane, 3,3'-dihydroxy-5-methoxybibenzyl, BatatasinIII, Batatasin III (4), Phenol, 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-, CHEMBL450788, SCHEMBL11505373, DTXSID00904195, CHEBI:174263, BDBM246487, EX-A6688, GCA68487, AKOS028112322, MS-23458, DB-290684, HY-122965, CS-0090764, NS00097305, D85191, 3-[2-(3-Hydroxyphenyl)ethyl]-5-methoxyphenol, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | COcccCCcccccc6)O))))))))ccc6)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P0DMM9, n.a., P05979, P79208, P28472, P34903, P47869 |
| Iupac Name | 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxyphenol |
| Prediction Hob | 1.0 |
| Class | Stilbenes |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O3 |
| Scaffold Graph Node Bond Level | c1ccc(CCc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYQXIUVIYICVCM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -2.973 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 3.442 |
| Synonyms | 3'-O-Methylbatatasin III, 3,3'-Dihydroxy-5-methoxybibenzyl, 3-[2-(3-Hydroxyphenyl)ethyl]-5-methoxyphenol, 9ci, batatasin iii |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | batatasin III |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 244.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.7259313333333335 |
| Inchi | InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-4,7-10,16-17H,5-6H2,1H3 |
| Smiles | COC1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Stilbenes |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Arundina Graminifolia (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Bletilla Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coelogyne Ovalis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Coelogyne Stricta (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Corydalis Conspersa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cremastra Appendiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Reference:ISBN:9788185042053 - 9. Outgoing r'ship
FOUND_INto/from Dendrobium Fimbriatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Dioscorea Opposita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Dioscorea Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
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FOUND_INto/from Ungernia Victoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all