(1R,12S,13R,16R)-7-hydroxy-5-methoxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-9,18-dione
PubChem CID: 162855347
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,12S,13R,16R)-7-hydroxy-5-methoxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-9,18-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C29H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQZYJVWVDNVWLO-JQKJIOGHSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -5.256 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.105 |
| Compound Name | (1R,12S,13R,16R)-7-hydroxy-5-methoxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-9,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.428184142857146 |
| Inchi | InChI=1S/C29H34O6/c1-9-26(4,5)22-20(33-8)13-19(30)21-23(31)17-12-16-18-14-29(17,34-24(21)22)25(32)28(16,11-10-15(2)3)35-27(18,6)7/h9-10,12-13,16,18,30H,1,11,14H2,2-8H3/t16-,18+,28+,29+/m0/s1 |
| Smiles | CC(=CC[C@@]12[C@H]3C=C4C(=O)C5=C(C(=C(C=C5O)OC)C(C)(C)C=C)O[C@]4(C1=O)C[C@H]3C(O2)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients