[(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-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7,7-dimethylfuro[2,3-f]chromen-3-yl]methanone
PubChem CID: 25208601
Connections displayed (default: 10).
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| Topological Polar Surface Area | 159.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| 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-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7,7-dimethylfuro[2,3-f]chromen-3-yl]methanone |
| Prediction Hob | 0.0 |
| Xlogp | 11.9 |
| Molecular Formula | C50H50O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDGPGLVHZYTLFC-CLDQVZFJSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.665 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.712 |
| 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-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7,7-dimethylfuro[2,3-f]chromen-3-yl]methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 810.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 810.34 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 810.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.091228000000001 |
| Inchi | InChI=1S/C50H50O10/c1-24(2)9-12-27-17-32(39(53)21-37(27)51)49-42(34-20-40(54)48-30(46(34)59-49)15-16-50(7,8)60-48)44(56)35-19-31-36-23-57-41-22-38(52)28(13-10-25(3)4)18-33(41)47(36)58-45(31)29(43(35)55)14-11-26(5)6/h9-11,15-22,36,47,51-55H,12-14,23H2,1-8H3/t36-,47-/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=C7C=CC(OC7=C(C=C56)O)(C)C)C8=C(C=C(C(=C8)CC=C(C)C)O)O)O)CC=C(C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Betonicum (Plant) Rel Props:Source_db:cmaup_ingredients