(1S,2S,5S,6R,9R,11R,12R,13R)-6,11-dihydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-dien-16-one
PubChem CID: 162888528
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,5S,6R,9R,11R,12R,13R)-6,11-dihydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-dien-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C21H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVJVYYOTHOAHCB-MXYSOCMLSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -4.14 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.343 |
| Compound Name | (1S,2S,5S,6R,9R,11R,12R,13R)-6,11-dihydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-dien-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.348996200000001 |
| Inchi | InChI=1S/C21H28O4/c1-19-8-7-13(22)9-12(19)3-4-14-15-5-6-17-20(2,24)25-11-21(15,17)10-16(23)18(14)19/h7-9,14-18,23-24H,3-6,10-11H2,1-2H3/t14-,15-,16+,17+,18-,19-,20+,21+/m0/s1 |
| Smiles | C[C@]12C=CC(=O)C=C1CC[C@@H]3[C@H]2[C@@H](C[C@@]45[C@H]3CC[C@@H]4[C@](OC5)(C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Formosana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anisocycla Grandidieri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Asparagus Setaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Bambusa Tulda (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bidens Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Croton Balsamifer (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Elsholtzia Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Flindersia Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Haemanthus Tigrinus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Heliotropium Angiospermum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Mentha Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Papaver Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pinus Bungeana (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Piper Hostmannianum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Protea Compacta (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Rubus Moluccanus (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Typhonium Flagelliforme (Plant) Rel Props:Source_db:cmaup_ingredients