Linderalactone
PubChem CID: 6450191
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| Compound Synonyms | Linderalactone, 728-61-0, (1R,8E)-3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-13-one, 6H-4,7-Methenofuro[3,2-c]oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, [R-(E)]-, (R,7Z,10E)-3,11-dimethyl-4,8,9,12-tetrahydro-6H-4,7-(metheno)furo[3,2-c][1]oxacycloundecin-6-one, 6H-4,7-Methenofuro(3,2-c)oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, (4R,10E)-, 6H-4,7-Methenofuro(3,2-c)oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, (R-(E))-, Germacra-1(10),4,7,11-tetraen-15-oic acid, 8,12-epoxy-6.alpha.-hydroxy-, .gamma.-lactone, (E)-(+)-, Germacra-1(10),4,7,11-tetraen-15-oic acid, 8,12-epoxy-6alpha-hydroxy-, gamma-lactone, (E)-(+)-, CHEBI:69074, (1R,8E)-3,8-dimethyl-5,14-dioxatricyclo(10.2.1.02,6)pentadeca-2(6),3,8,12(15)-tetraen-13-one, Linderalactone (Standard), CHEMBL1080239, HY-N0781R, HY-N0781, AKOS015897170, NCGC00385309-01, AC-34847, MS-23457, DB-353618, CS-0009799, C17425, Q27137414, (1R,8E)-3,8-dimethyl-5,14-dioxatricyclo[10.2.1.0?,?]pentadeca-2(6),3,8,12(15)-tetraen-13-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC1CCCCCC1CCCC12 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=CCCC=C[C@H]ccC%10)occ5C))))))OC5=O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1OC2CC1CCCCCC1OCCC12 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,8E)-3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-13-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O3 |
| Scaffold Graph Node Bond Level | O=C1OC2C=C1CCC=CCc1occc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWCKQMHMTSRRAA-QGQQYVBWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -4.863 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.532 |
| Synonyms | linderalactone |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC1=CCOC1=O, coc |
| Compound Name | Linderalactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 244.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2485535555555556 |
| Inchi | InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3/b9-4+/t13-/m1/s1 |
| Smiles | C/C/1=C\CCC2=C[C@H](C3=C(C1)OC=C3C)OC2=O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Subcuneatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Castanea Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Elaphoglossum Lindbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ferula Ammoniacum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Leucocarpus Perfoliatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Lindera Chunii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Neolitsea Daibuensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Neolitsea Scrobiculata (Plant) Rel Props:Reference:ISBN:9770972795006 - 12. Outgoing r'ship
FOUND_INto/from Pistacia Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Rapanea Neurophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Rogeria Adenophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Stemodia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Trifolium Hybridum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all