13,15,17-Trihydroxy-1',5',5'-trimethylspiro[6,11,20-trioxapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1,3(7),9,12,14,16,18-heptaene-5,6'-cyclohexene]-8-one
PubChem CID: 137631922
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| Compound Synonyms | CHEMBL4066932 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13,15,17-trihydroxy-1',5',5'-trimethylspiro[6,11,20-trioxapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1,3(7),9,12,14,16,18-heptaene-5,6'-cyclohexene]-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C25H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GAHFVVBKIBOWHQ-UHFFFAOYSA-N |
| Fcsp3 | 0.32 |
| Logs | -4.035 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.388 |
| Compound Name | 13,15,17-Trihydroxy-1',5',5'-trimethylspiro[6,11,20-trioxapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1,3(7),9,12,14,16,18-heptaene-5,6'-cyclohexene]-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.3601778000000015 |
| Inchi | InChI=1S/C25H22O7/c1-11-5-4-6-24(2,3)25(11)10-13-18-17(9-15(28)21(13)32-25)31-23-20(29)19-14(27)7-12(26)8-16(19)30-22(18)23/h5,7-9,26-27,29H,4,6,10H2,1-3H3 |
| Smiles | CC1=CCCC(C12CC3=C(O2)C(=O)C=C4C3=C5C(=C(C6=C(C=C(C=C6O5)O)O)O)O4)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helminthostachys Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients