Acuminatin
PubChem CID: 6441048
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| Compound Synonyms | Acuminatin, 41744-39-2, (+)-Acuminatin, UNII-JA2WFP75V2, JA2WFP75V2, (2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran, CHEMBL571195, CHEBI:132649, BENZOFURAN, 2-(3,4-DIMETHOXYPHENYL)-2,3-DIHYDRO-7-METHOXY-3-METHYL-5-(1E)-1-PROPEN-1-YL-, (2R,3R)-, (2R,3R)-2-(3,4-DIMETHOXYPHENYL)-2,3-DIHYDRO-7-METHOXY-3-METHYL-5-(1E)-1-PROPEN-1-YLBENZOFURAN, (2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran, BENZOFURAN, 2-(3,4-DIMETHOXYPHENYL)-2,3-DIHYDRO-7-METHOXY-3-METHYL-5-(1-PROPENYL)-, (2R-(2.ALPHA.,3.BETA.,5(E)))-, Benzofuran, 2-(3,4-dimethoxyphenyl)-2,3-dihydro-7-methoxy-3-methyl-5-(1-propenyl)-, (2R-(2alpha,3beta,5(E)))-, (2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-((1E)-prop-1-en-1-yl)-2,3-dihydro-1-benzofuran, (2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-((E)-prop-1-enyl)-2,3-dihydro-1-benzofuran, SCHEMBL11282793, DTXSID201317357, HY-N2817, BDBM50303154, AKOS032948844, FS-9883, DA-60801, CS-0023377, Q27281398, (2R,3R)-2-(3,4-Dimethoxyphenyl)-7-methoxy-3-methyl-5-((E)-prop-1-en-1-yl)-2,3-dihydrobenzofuran |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P05979, P79208, n.a. |
| Iupac Name | (2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C21H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ITFKWUHXYCXXFF-XSOBDOKWSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.699 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.663 |
| Compound Name | Acuminatin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.9430978 |
| Inchi | InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3/b7-6+/t13-,20-/m1/s1 |
| Smiles | C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC(=C(C=C3)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casuarina Equisetifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Epimedium Acuminatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Epimedium Brevicornu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Epimedium Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Epimedium Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Epimedium Sagittatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Epimedium Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Epimedium Wushanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Machilus Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Magnolia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Magnolia Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Mollugo Pentaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Musa Acuminata (Plant) Rel Props:Source_db:npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Paederia Foetida (Plant) Rel Props:Source_db:npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all