2-[(2R,4aS,4bS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-8-methyl-2,3,4,4a,4b,5,6,7,8a,9-decahydro-1H-phenanthren-2-yl]propane-1,2,3-triol
PubChem CID: 162982743
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 2-[(2R,4aS,4bS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-8-methyl-2,3,4,4a,4b,5,6,7,8a,9-decahydro-1H-phenanthren-2-yl]propane-1,2,3-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C19H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QANNRJPWPQWDMF-GVLSGGHMSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -1.855 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.308 |
| Compound Name | 2-[(2R,4aS,4bS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-8-methyl-2,3,4,4a,4b,5,6,7,8a,9-decahydro-1H-phenanthren-2-yl]propane-1,2,3-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0963520000000004 |
| Inchi | InChI=1S/C19H32O5/c1-18(9-20)16-6-2-12-8-13(19(24,10-21)11-22)3-4-14(12)15(16)5-7-17(18)23/h2,13-17,20-24H,3-11H2,1H3/t13-,14-,15+,16+,17-,18-/m1/s1 |
| Smiles | C[C@@]1([C@@H](CC[C@@H]2[C@@H]1CC=C3[C@H]2CC[C@H](C3)C(CO)(CO)O)O)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctotheca Calendula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Laburnifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Danae Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Daphniphyllum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Elaeagnus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Melampodium Argophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ozothamnus Obcordatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Psydrax Livida (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Quercus Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Xylosalsola Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients