2-[(1R,3R,4aS,10aR)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
PubChem CID: 162918403
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(1R,3R,4aS,10aR)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C16H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IRFITFGOKXSNHV-AFXPVKSRSA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.587 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.658 |
| Compound Name | 2-[(1R,3R,4aS,10aR)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 320.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2585848782608697 |
| Inchi | InChI=1S/C16H16O7/c1-7-16(22)10(5-8(23-7)6-12(18)19)14(20)9-3-2-4-11(17)13(9)15(16)21/h2-4,7-8,10,17,22H,5-6H2,1H3,(H,18,19)/t7-,8-,10-,16+/m1/s1 |
| Smiles | C[C@@H]1[C@@]2([C@H](C[C@@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynoglossum Zeylanicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euchresta Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients