Pseudoneolinderane
PubChem CID: 57400551
Connections displayed (default: 10).
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| Compound Synonyms | Pseudoneolinderane, CHEBI:69075, (1R,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo(11.2.1.02,6.08,10)hexadeca-2(6),3,13(16)-trien-14-one, (1R,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-14-one, CHEMBL1927944, Q27137415 |
|---|---|
| Topological Polar Surface Area | 52.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,8S,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJMLHRWYACXVHJ-GMXABZIVSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.96 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.117 |
| Compound Name | Pseudoneolinderane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8959286421052632 |
| Inchi | InChI=1S/C15H16O4/c1-8-7-17-11-6-15(2)12(19-15)4-3-9-5-10(13(8)11)18-14(9)16/h5,7,10,12H,3-4,6H2,1-2H3/t10-,12+,15+/m1/s1 |
| Smiles | CC1=COC2=C1[C@H]3C=C(CC[C@H]4[C@](C2)(O4)C)C(=O)O3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Subcuneatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Castanea Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elaphoglossum Lindbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ferula Ammoniacum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Leucocarpus Perfoliatus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Neolitsea Daibuensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pistacia Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rapanea Neurophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rogeria Adenophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Stemodia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Trifolium Hybridum (Plant) Rel Props:Source_db:cmaup_ingredients