(12S)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-12-methyl-12H-pyrano[2,3-a]xanthen-4-one
PubChem CID: 162869590
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-12-methyl-12H-pyrano[2,3-a]xanthen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C23H16O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPBRJVGHXMYLEJ-QMMMGPOBSA-N |
| Fcsp3 | 0.0869565217391304 |
| Logs | -5.24 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.664 |
| Compound Name | (12S)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-12-methyl-12H-pyrano[2,3-a]xanthen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.079 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 436.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.934956400000001 |
| Inchi | InChI=1S/C23H16O9/c1-8-10-5-13(26)14(27)6-16(10)31-17-7-15(28)19-20(29)21(30)22(32-23(19)18(8)17)9-2-3-11(24)12(25)4-9/h2-8,24-28,30H,1H3/t8-/m0/s1 |
| Smiles | C[C@H]1C2=CC(=C(C=C2OC3=C1C4=C(C(=C3)O)C(=O)C(=C(O4)C5=CC(=C(C=C5)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callitris Drummondii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Capuronianthus Mahafalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cardiospermum Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Olgae (Plant) Rel Props:Source_db:cmaup_ingredients