Bicyclol
PubChem CID: 9821754
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| Compound Synonyms | bicyclol, 118159-48-1, Bicyclol [WHO-DD], Methyl 5'-(hydroxymethyl)-7,7'-dimethoxy-[4,4'-bibenzo[d][1,3]dioxole]-5-carboxylate, UNII-9734122TH2, SY 801, methyl 4-[5-(hydroxymethyl)-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate, 9734122TH2, DTXSID30152026, 4,4'-Bi-1,3-benzodioxole)-5-carboxylic acid, 5'-(hydroxymethyl)-7,7'-dimethoxy-, methyl ester, 6-methoxycarbonyl-6'-hydroxymethyl-2,3,2',3'-bis(methylenedioxy)-4,4'-dimethoxybiphenyl, 4,4'-bi-(1,3-benzodioxole)-5-carboxylic acid, 5'-(hydroxymethyl)-7,7'-dimethoxy-, methyl ester, 5'-(hydroxymethyl)-7,7'-dimethoxy-[4,4'-bi-1,3-benzodioxole]-5-carboxylic acid, methyl ester, methyl 4-(5-(hydroxymethyl)-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carboxylate, Methyl 4-(5-(hydroxymethyl)-7-methoxy-2H-1,3-benzodioxol-4-yl)-7-methoxy-2H-1,3-benzodioxole-5-carboxylic acid, Methyl 4-[5-(hydroxymethyl)-7-methoxy-2H-1,3-benzodioxol-4-yl]-7-methoxy-2H-1,3-benzodioxole-5-carboxylic acid, CHEMBL482035, SCHEMBL9600725, Bicyclol, >=98% (HPLC), DTXCID9074517, SY801, BCP25554, HY-B0766, TEA15948, s6453, AKOS016007877, NCGC00408803-01, AS-16866, F85022, BRD-K16546375-001-01-4, Q27271958, 633-021-4 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P0DTD1 |
| Iupac Name | methyl 4-[5-(hydroxymethyl)-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C19H18O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KXMTXZACPVCDMH-UHFFFAOYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.56 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.725 |
| Compound Name | Bicyclol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 390.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4916756571428587 |
| Inchi | InChI=1S/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3 |
| Smiles | COC1=C2C(=C(C(=C1)CO)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hypericum Ascyron (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Kadsura Longipedunculata (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all