4,15-Dihydroxy-6,8,12,21-tetraoxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17-heptaen-2-one
PubChem CID: 11088678
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,15-dihydroxy-6,8,12,21-tetraoxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17-heptaen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C17H10O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VURYVFAWIIKQEI-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.122 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.367 |
| Compound Name | 4,15-Dihydroxy-6,8,12,21-tetraoxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17-heptaen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 326.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6224453333333333 |
| Inchi | InChI=1S/C17H10O7/c18-8-3-1-2-7-5-21-17-14(20)12-9(24-16(17)11(7)8)4-10-15(13(12)19)23-6-22-10/h1-4,18-19H,5-6H2 |
| Smiles | C1C2=C(C(=CC=C2)O)C3=C(O1)C(=O)C4=C(C5=C(C=C4O3)OCO5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Bungei (Plant) Rel Props:Source_db:cmaup_ingredients