(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-3-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-2H-picen-1-one
PubChem CID: 15349716
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-3-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-2H-picen-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BXVZONSMHFNFBE-GPAJXWGPSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.018 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.56 |
| Compound Name | (3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-3-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-2H-picen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5557082000000015 |
| Inchi | InChI=1S/C30H48O3/c1-25(2)12-14-30(18-31)15-13-27(5)19(20(30)17-25)8-9-22-28(27,6)11-10-21-26(3,4)23(32)16-24(33)29(21,22)7/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21-,22-,23-,27+,28+,29-,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)(C(=O)C[C@@H](C3(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Rigidissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients