Tashironin A
PubChem CID: 16729379
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| Compound Synonyms | Tashironin A, (dihydroxy-trimethyl-oxo-[?]yl) 2-methylcyclopentene-1-carboxylate, 1-Cyclopentene-1-carboxylic acid, 2-methyl-, (3R,6R,8aS,9R)-octahydro-8a,9-dihydroxy-3a,6,8b-trimethyl-4-oxo-3,5a-methano-5aH-indeno[4,5-c]furan-3(1H)-yl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC12CCC3C4CCCC4(CC(C)C31)C2)C1CCCC1 |
| Np Classifier Class | Prezizaane sesquiterpenoids |
| Deep Smiles | CC=CCCC5)))C=O)O[C@]OCCC5C)C=O)CC[C@H]9O))[C@H]C)CC[C@]95O)))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | OC1CC23CCCC2C2COC(OC(O)C4CCCC4)(C3)C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,5S,9R,13R)-5,13-dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-9-yl] 2-methylcyclopentene-1-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H30O6 |
| Scaffold Graph Node Bond Level | O=C(OC12CC34CCCC3C(CO1)C2C(=O)C4)C1=CCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SGFRFWVBCRSHNZ-JHMPXYSCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.214 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.928 |
| Synonyms | tashironin a |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, CO[C@@](C)(C)OC(=O)C(C)=C(C)C |
| Compound Name | Tashironin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.863051200000001 |
| Inchi | InChI=1S/C22H30O6/c1-12-6-5-7-14(12)16(24)28-22-17(25)20-10-15(23)19(22,4)18(3,11-27-22)21(20,26)9-8-13(20)2/h13,17,25-26H,5-11H2,1-4H3/t13-,17-,18?,19?,20?,21+,22+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2(C13CC(=O)C4(C2(CO[C@@]4([C@@H]3O)OC(=O)C5=C(CCC5)C)C)C)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Anisatum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Illicium Griffithii (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Illicium Henryi (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Illicium Jiadifengpi (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Illicium Majus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Illicium Minwanense (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Illicium Religiosum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Illicium Simonsii (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17394104