(2S,3S)-3-[4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-3-(3-methylbut-2-enyl)phenoxy]-2,3,5,7-tetrahydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one
PubChem CID: 162818114
Connections displayed (default: 10).
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| Topological Polar Surface Area | 233.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-3-[4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-3-(3-methylbut-2-enyl)phenoxy]-2,3,5,7-tetrahydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C37H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHHVSNWCTBSKEN-BCRBLDSWSA-N |
| Fcsp3 | 0.1891891891891892 |
| Logs | -2.967 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.938 |
| Compound Name | (2S,3S)-3-[4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-3-(3-methylbut-2-enyl)phenoxy]-2,3,5,7-tetrahydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 700.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 700.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.4672983098039225 |
| Inchi | InChI=1S/C37H32O14/c1-16(2)5-8-21-22(33-34(48-4)32(44)29-24(41)12-19(38)14-27(29)49-33)9-10-26(31(21)43)50-37(47)35(45)30-25(42)13-20(39)15-28(30)51-36(37,46)18-7-6-17(3)23(40)11-18/h5-7,9-15,38-43,46-47H,8H2,1-4H3/t36-,37-/m0/s1 |
| Smiles | CC1=C(C=C(C=C1)[C@]2([C@@](C(=O)C3=C(C=C(C=C3O2)O)O)(O)OC4=C(C(=C(C=C4)C5=C(C(=O)C6=C(C=C(C=C6O5)O)O)OC)CC=C(C)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eremophila Mitchellii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Podophyllum Versipelle (Plant) Rel Props:Source_db:cmaup_ingredients