Isorotundene
PubChem CID: 91753591
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| Compound Synonyms | Isorotundene, NPHFULIVCUBDDN-XFZHLKPQSA-N, Q67879964 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC1CC1CCCC21 |
| Np Classifier Class | Rotundane sesquiterpenoids |
| Deep Smiles | C=CCCC)CC[C@@H]6C[C@@H][C@H]7CC[C@@H]5C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCC1CC1CCCC21 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 290.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,5S,6S,8R)-1,5-dimethyl-9-methylidenetricyclo[6.2.2.02,6]dodecane |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1CC2CCC1CC1CCCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPHFULIVCUBDDN-KNDSXMFQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.284 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.808 |
| Synonyms | isorotundene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C |
| Compound Name | Isorotundene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.257013399999999 |
| Inchi | InChI=1S/C15H24/c1-10-4-5-14-13(10)8-12-6-7-15(14,3)9-11(12)2/h10,12-14H,2,4-9H2,1,3H3/t10-,12+,13-,14+,15?/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]1C[C@H]3CCC2(CC3=C)C |
| Nring | 4.0 |
| 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 Cyperus Difformis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644018 - 2. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all