methyl (2R)-6',10-dihydroxy-7',9'-dimethoxy-4',5',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[g][1]benzofuran]-7-carboxylate
PubChem CID: 97042233
Connections displayed (default: 10).
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (2R)-6',10-dihydroxy-7',9'-dimethoxy-4',5',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[g][1]benzofuran]-7-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C27H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJHXEXQIVULOSF-MHZLTWQESA-N |
| Fcsp3 | 0.2592592592592592 |
| Logs | -3.915 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.781 |
| Compound Name | methyl (2R)-6',10-dihydroxy-7',9'-dimethoxy-4',5',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[g][1]benzofuran]-7-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 536.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.566348743589745 |
| Inchi | InChI=1S/C27H20O12/c1-34-13-8-14(35-2)20(29)18-17(13)24-12(19(28)21(18)30)9-27(39-24)5-4-10-6-11-7-15(25(32)36-3)37-26(33)16(11)22(31)23(10)38-27/h6-8,29,31H,4-5,9H2,1-3H3/t27-/m0/s1 |
| Smiles | COC1=CC(=C(C2=C1C3=C(C[C@@]4(O3)CCC5=C(O4)C(=C6C(=C5)C=C(OC6=O)C(=O)OC)O)C(=O)C2=O)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients