[(1S,2S,4aR,5R,7S,8aS)-5,7-dihydroxy-2-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID: 162975676
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2S,4aR,5R,7S,8aS)-5,7-dihydroxy-2-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 2-(hydroxymethyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C20H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WTUJWAGXQOPSNS-WUMBSXJCSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.848 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.126 |
| Compound Name | [(1S,2S,4aR,5R,7S,8aS)-5,7-dihydroxy-2-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 2-(hydroxymethyl)prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2155094 |
| Inchi | InChI=1S/C20H28O7/c1-10(9-21)18(24)27-17-13(11(2)19(25)26-5)6-7-20(4)15(23)8-14(22)12(3)16(17)20/h13-17,21-23H,1-3,6-9H2,4-5H3/t13-,14-,15+,16+,17-,20-/m0/s1 |
| Smiles | C[C@@]12CC[C@H]([C@@H]([C@H]1C(=C)[C@H](C[C@H]2O)O)OC(=O)C(=C)CO)C(=C)C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Haspan (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Goniothalamus Thwaitesii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Salvinia Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients