(2R,3R,4S,5S,6R)-2-[[(1R,4S,7R,9S,10R,13R,15S,16R)-15,16-dihydroxy-5,5,9-trimethyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162864353
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,4S,7R,9S,10R,13R,15S,16R)-15,16-dihydroxy-5,5,9-trimethyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C26H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBPRFNXIOUCRLL-WFNPIVJSSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -3.035 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.578 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1R,4S,7R,9S,10R,13R,15S,16R)-15,16-dihydroxy-5,5,9-trimethyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3587068 |
| Inchi | InChI=1S/C26H42O8/c1-12-14-5-6-17-25(4)10-13(33-23-20(30)19(29)18(28)15(11-27)34-23)9-24(2,3)16(25)7-8-26(17,21(12)31)22(14)32/h13-23,27-32H,1,5-11H2,2-4H3/t13-,14-,15-,16+,17-,18-,19+,20-,21+,22-,23-,25+,26+/m1/s1 |
| Smiles | C[C@]12C[C@@H](CC([C@@H]1CC[C@@]34[C@@H]2CC[C@@H]([C@H]3O)C(=C)[C@@H]4O)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients