Grosheimin
PubChem CID: 442256
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Grosheimin, Grosshemin, Grossheimin, 22489-66-3, UNII-ML3SLU81RH, ML3SLU81RH, NSC 295425, CHEBI:5547, NSC-295425, (3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione, Azuleno[4,5-b]furan-2,8(3H,4H)-dione, octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)-, (3aR,4S,6aR,9S,9aR,9bR)-, 4-beta-H-Guaia-10(14),11(13)-dien-12-oic acid, 6-alpha,8-alpha-dihydroxy-3-oxo-, 12,6-lactone, AZULENO(4,5-B)FURAN-2,8(3H,4H)-DIONE, OCTAHYDRO-4-HYDROXY-9-METHYL-3,6-BIS(METHYLENE)-, (3AR,4S,6AR,9S,9AR,9BR)-, Azuleno(4,5-b)furan-2,8(3H,4H)-dione, octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)-, (3aR-(3aalpha,4alpha,6aalpha,9alpha,9aalpha,9bbeta))-, Groshemin, MLS001164143, CHEMBL271958, SCHEMBL1711489, GTPL12468, DTXSID60945165, HMS2864F18, HY-N10412, DA-50916, SMR000539503, CS-0527771, NS00094010, C09472, BRD-K20815397-001-03-7, Q27106805, 4.BETA.H-GUAIA-10(14),11(13)-DIEN-12-OIC ACID, 6.ALPHA.,8.ALPHA.-DIHYDROXY-3-OXO-, 12,6-LACTONE, 4betaH-GUAIA-10(14),11(13)-DIEN-12-OIC ACID, 6alpha,8alpha-DIHYDROXY-3-OXO-, 12,6-LACTONE, Azuleno[4,5-b]furan-2,8(3H,4H)-dione,octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)-, (3aR,4S,6aR,9S,9aR,9bR)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(C)CCC3C(C)C(C)CC3C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C[C@@H]C=O)C[C@@H][C@H]5[C@H]OC=O)C=C)[C@@H]5[C@H]CC%10=C)))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C(C)C(O)OC2C2CC(O)CC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a., P51450, Q962Y6, P00811, Q9UNA4, Q8IUX4, O75496, Q99700, P43220, Q9NUW8, O75874 |
| Iupac Name | (3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O4 |
| Scaffold Graph Node Bond Level | C=C1CCC2C(=C)C(=O)OC2C2CC(=O)CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGMIBVIKXJJQQJ-MSOSQAFRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -1.993 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.062 |
| Synonyms | grosheimin, grossheimin, grosshemin |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, C=C1CCOC1=O, CC(C)=O, CO |
| Compound Name | Grosheimin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| 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 | -1.9891909999999997 |
| Inchi | InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11+,12+,13-,14-/m1/s1 |
| Smiles | C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)O |
| Nring | 3.0 |
| 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 Cadaba Farinosa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Centaurea Behen (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Cynara Scolymus (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Merendera Sobolifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Psorothamnus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sapindus Rarak (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Trachelospermum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Youngia Japonica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19571418