Carabrone
PubChem CID: 164879
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| Compound Synonyms | Carabrone, 1748-81-8, Carabron, (3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one, 2H-Cyclopropa[f]benzofuran-2-one, octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)-, (3aR,4aS,5S,5aR,6aR)-, CCRIS 1880, (3aR,4aS,5S,5aR,6aR)-Octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)-2H-cyclopropa[f]benzofuran-2-one, Carabrone, Caropesia Lactone, 2H-Cyclopropa(f)benzofuran-2-one, octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)-, MEGxp0_001642, CHEMBL3315226, ACon0_000363, DTXSID90938585, HY-N5020, AKOS015998610, NCGC00385841-01, AC-34820, DA-62050, MS-23515, CS-0032087, 5a-Methyl-3-methylidene-5-(3-oxobutyl)octahydro-2H-cyclopropa[f][1]benzofuran-2-one, (1R,3S,4S,5R,7R)-5-METHYL-10-METHYLIDENE-4-(3-OXOBUTYL)-8-OXATRICYCLO[5.3.0.0(3),?]DECAN-9-ONE, (1R,3S,4S,5R,7R)-5-methyl-10-methylidene-4-(3-oxobutyl)-8-oxatricyclo[5.3.0.0?,?]decan-9-one, NCGC00385841-01_C15H20O3_2H-Cyclopropa[f]benzofuran-2-one, octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)-, (3aR,4aS,5S,5aR,6aR)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CC3CC2C1C |
| Np Classifier Class | Carabrane sesquiterpenoids |
| Deep Smiles | CC=O)CC[C@H][C@H][C@]3C)C[C@@H][C@H]C6)C=C)C=O)O5 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CC3CC3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC3CC3CC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AGIQIKMGJVLKMA-NLRWUALESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.851 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.705 |
| Synonyms | carabron, carabrone |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(C)=O |
| Compound Name | Carabrone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4730963999999998 |
| Inchi | InChI=1S/C15H20O3/c1-8(16)4-5-11-12-6-10-9(2)14(17)18-13(10)7-15(11,12)3/h10-13H,2,4-7H2,1,3H3/t10-,11+,12+,13-,15-/m1/s1 |
| Smiles | CC(=O)CC[C@H]1[C@H]2[C@@]1(C[C@@H]3[C@H](C2)C(=C)C(=O)O3)C |
| 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 Artemisia Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Carpesium Abrotanoides (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12221601 - 3. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/148995 - 4. Outgoing r'ship
FOUND_INto/from Dittrichia Graveolens (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Flourensia Riparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Iris Bungei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Menyanthes Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Plumbago Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all