Furanoeudesma 1,3-diene
PubChem CID: 643237
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| Compound Synonyms | Furanoeudesma 1,3-diene, 87605-93-4, Furanoeudesma-1,3-diene, (4aS,8aS)-3,5,8a-trimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran, AKOS040734172 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=CC=C[C@][C@H]6CccC6)occ5C))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CC3OCCC3CC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,8aS)-3,5,8a-trimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O |
| Scaffold Graph Node Bond Level | C1=CC2Cc3ccoc3CC2C=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUSAHAHDEVYCOC-DZGCQCFKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.651 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.884 |
| Synonyms | furanoeudesma-1,3-diene |
| Esol Class | Soluble |
| Functional Groups | CC1=CC=CCC1, coc |
| Compound Name | Furanoeudesma 1,3-diene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 214.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 214.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7120596 |
| Inchi | InChI=1S/C15H18O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h4-6,9,13H,7-8H2,1-3H3/t13-,15+/m0/s1 |
| Smiles | CC1=CC=C[C@]2([C@H]1CC3=C(C2)OC=C3C)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 Commiphora Myrrha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712264 - 2. Outgoing r'ship
FOUND_INto/from Lophophora Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ophiopogon Intermedius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Porophyllum Ruderale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Traversia Baccharoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all