(1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione
PubChem CID: 118707563
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| Compound Synonyms | CHEMBL3314364 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 882.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C24H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AVKWWEJYPMZXJR-TXCSNJEZSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.774 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.369 |
| Compound Name | (1S,12R,13S,16R)-7-hydroxy-12-methoxy-15,15-dimethyl-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-9,18-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6091892 |
| Inchi | InChI=1S/C24H26O6/c1-13(2)9-10-23-20(27)22-12-17(21(3,4)30-23)24(23,28-5)11-14(22)19(26)18-15(25)7-6-8-16(18)29-22/h6-9,11,17,25H,10,12H2,1-5H3/t17-,22+,23-,24-/m1/s1 |
| Smiles | CC(=CC[C@@]12C(=O)[C@]34C[C@@H]([C@@]1(C=C3C(=O)C5=C(C=CC=C5O4)O)OC)C(O2)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cratoxylum Pruniflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all