Leonotinin
PubChem CID: 636934
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| Compound Synonyms | Leonotinin, Epoxyleonotin, 55784-80-0, CHEMBL2036989, DTXSID80348396, rel-(2aR,5aR,6R,7S,8aS,8bS)-6-[2-(3-furyl)ethyl]-6-hydroxy-2a,5a-dimethyloctahydro-2H,3H-spiro[naphtho[1,8-bc]furan-7,2'-oxiran]-2-one, spiro[2H-naphtho[1,8-bc]furan-7(3H),2'-oxiran]-2-one, 6-[2-(3-furanyl)ethyl]octahydro-6-hydroxy-2a,5a-dimethyl-, (2aS,5aS,6S,7R,8aR,8bR)-, (1R,4S,8S,9S,10R,12R)-9-(2-(furan-3-yl)ethyl)-9-hydroxy-4,8-dimethylspiro(2-oxatricyclo(6.3.1.04,12)dodecane-10,2'-oxirane)-3-one, (1R,4S,8S,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-10,2'-oxirane]-3-one, rel-(2aR,5aR,6R,7S,8aS,8bS)-6-(2-(3-furyl)ethyl)-6-hydroxy-2a,5a-dimethyloctahydro-2H,3H-spiro(naphtho(1,8-bc)furan-7,2'-oxiran)-2-one, spiro(2H-naphtho(1,8-bc)furan-7(3H),2'-oxiran)-2-one, 6-(2-(3-furanyl)ethyl)octahydro-6-hydroxy-2a,5a-dimethyl-, (2aS,5aS,6S,7R,8aR,8bR)-, DTXCID10299468, BDBM50384945 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3(CC3)C(CCC3CCCC3)C3CCCC1C23 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | O=CO[C@H][C@H][C@]5C)CCC[C@]6C)[C@@][C@@]C%10)CO3)))O)CCccocc5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1OC2CC3(CO3)C(CCC3CCOC3)C3CCCC1C23 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P25021, P21918, P20309 |
| Iupac Name | (1R,4S,8S,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-10,2'-oxirane]-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O5 |
| Scaffold Graph Node Bond Level | O=C1OC2CC3(CO3)C(CCc3ccoc3)C3CCCC1C23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYPXWADRUZBXSO-FHZWTMRJSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.75 |
| Logs | -4.085 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.591 |
| Synonyms | leonotinin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO, C[C@]1(C)CO1, coc |
| Compound Name | Leonotinin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.475022600000001 |
| Inchi | InChI=1S/C20H26O5/c1-17-6-3-7-18(2)15(17)14(25-16(17)21)10-19(12-24-19)20(18,22)8-4-13-5-9-23-11-13/h5,9,11,14-15,22H,3-4,6-8,10,12H2,1-2H3/t14-,15+,17+,18+,19-,20+/m1/s1 |
| Smiles | C[C@]12CCC[C@]3([C@H]1[C@@H](C[C@]4([C@@]3(CCC5=COC=C5)O)CO4)OC2=O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Leonnurus Sibiricus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Leonotis Leonurus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Leonotis Nepetaefolia (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Leonotis Nepetifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Leonurus Cardiaca (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Leonurus Glaucescens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Leonurus Persicus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Leonurus Sibiricus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Phlojodicarpus Sibiricus (Plant) Rel Props:Reference: