(1R,2R,4aS,4bS,7R,10aS)-2-hydroxy-1-methyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,4a,4b,5,6,7,8,10,10a-decahydro-2H-phenanthrene-1-carbaldehyde
PubChem CID: 163040663
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2R,4aS,4bS,7R,10aS)-2-hydroxy-1-methyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,4a,4b,5,6,7,8,10,10a-decahydro-2H-phenanthrene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C19H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LBIMNJHMFABCIU-GVLSGGHMSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -1.97 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.956 |
| Compound Name | (1R,2R,4aS,4bS,7R,10aS)-2-hydroxy-1-methyl-7-(1,2,3-trihydroxypropan-2-yl)-3,4,4a,4b,5,6,7,8,10,10a-decahydro-2H-phenanthrene-1-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9956528000000004 |
| Inchi | InChI=1S/C19H30O5/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/h2,9,13-17,21-24H,3-8,10-11H2,1H3/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)C=O |
| 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 Elaeagnus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Melampodium Argophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ozothamnus Obcordatus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Psydrax Livida (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Quercus Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Xylosalsola Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients