Isobyakangelicol
PubChem CID: 5318521
Connections displayed (default: 10).
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| Compound Synonyms | Isobyakangelicol, Anhydrobyankangelicin, 35214-81-4, Anhydrobyakangelicin, 4-methoxy-9-(3-methyl-2-oxobutoxy)furo[3,2-g]chromen-7-one, 4-methoxy-9-(3-methyl-2-oxobutoxy)furo(3,2-g)chromen-7-one, CHEBI:80792, HY-N9532, AKOS040758072, FS-7359, DA-70872, XA163700, CS-0198399, C16914, E89013, Q27149837 |
|---|---|
| Topological Polar Surface Area | 75.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-9-(3-methyl-2-oxobutoxy)furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C17H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GYJATVZZLSOXTA-UHFFFAOYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -5.366 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.562 |
| Compound Name | Isobyakangelicol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7461766695652177 |
| Inchi | InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,9H,8H2,1-3H3 |
| Smiles | CC(C)C(=O)COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Taiwaniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Talwaniana (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all