[(1S,2R,4R,6E,8R,13R,15R)-4,8-dihydroxy-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-en-2-yl] prop-2-enoate
PubChem CID: 162849826
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,4R,6E,8R,13R,15R)-4,8-dihydroxy-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-en-2-yl] prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C23H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NJCMIEPJIKSYLP-IYUOKNIASA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -4.733 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.525 |
| Compound Name | [(1S,2R,4R,6E,8R,13R,15R)-4,8-dihydroxy-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-en-2-yl] prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.794218600000001 |
| Inchi | InChI=1S/C23H32O6/c1-6-18(25)27-19-21-10-9-16-8-7-14(2)11-17(24)12-15(3)13-22(26,28-19)23(21,29-21)20(16,4)5/h6,12,16-17,19,24,26H,1-2,7-11,13H2,3-5H3/b15-12+/t16-,17-,19+,21-,22-,23-/m1/s1 |
| Smiles | C/C/1=C\[C@@H](CC(=C)CC[C@@H]2CC[C@@]34[C@H](O[C@](C1)([C@]3(C2(C)C)O4)O)OC(=O)C=C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients