[(6aR,11aR)-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-(2,4-dihydroxyphenyl)-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone
PubChem CID: 25208600
Connections displayed (default: 10).
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| Topological Polar Surface Area | 170.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(6aR,11aR)-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-(2,4-dihydroxyphenyl)-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone |
| Prediction Hob | 0.0 |
| Xlogp | 10.6 |
| Molecular Formula | C45H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBQCTAUYYIOXBE-XEDFXBRGSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -2.446 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.762 |
| Compound Name | [(6aR,11aR)-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-(2,4-dihydroxyphenyl)-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 744.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 744.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 744.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.90526212727273 |
| Inchi | InChI=1S/C45H44O10/c1-21(2)7-10-24-15-30-37(19-34(24)47)53-20-33-29-17-32(39(50)27(12-8-22(3)4)42(29)54-44(30)33)41(52)38-31-18-36(49)40(51)28(13-9-23(5)6)43(31)55-45(38)26-14-11-25(46)16-35(26)48/h7-9,11,14-19,33,44,46-51H,10,12-13,20H2,1-6H3/t33-,44-/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C(C(=C(C=C34)C(=O)C5=C(OC6=C(C(=C(C=C56)O)O)CC=C(C)C)C7=C(C=C(C=C7)O)O)O)CC=C(C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Betonicum (Plant) Rel Props:Source_db:cmaup_ingredients