Isoiridomyrmecin
PubChem CID: 120743
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| Compound Synonyms | Isoiridomyrmecin, Iridolactone, 573-94-4, (+)-Isoiridomyrmecin, (-)-iridolactone, DTXSID501316641, (4S,4aR,7R,7aS)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one, Cyclopenta(c)pyran-3(1H)-one, hexahydro-4,7-dimethyl-, (4S-(4-alpha,4a-alpha,7-alpha,7a-alpha))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC2C1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | C[C@@H]CC[C@@H][C@H]5COC=O)[C@H]6C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCC2CO1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 200.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,4aR,7R,7aS)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC2CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYEFRAMOOLOUKA-XGEHTFHBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 0.0 |
| Synonyms | iridolactone, iridomyrmecin/isoiridomyrmecin, isoiridomyrmecin |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isoiridomyrmecin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4958631999999996 |
| Inchi | InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7+,8+,9+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@H]1COC(=O)[C@H]2C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mussaenda Incana (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701032 - 4. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701032 - 5. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Reference:ISBN:9788185042114