Atractylon
PubChem CID: 3080635
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| Compound Synonyms | Atractylon, 6989-21-5, Atractylone, (4aS,8aR)-3,8a-Dimethyl-5-methylene-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan, Atractyline(Discontinued)(Sh), Atractyloxide, (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran, CHEMBL486189, CHEBI:80796, DTXSID50220170, Atractylol, Naphtho[2,3-b]furan, 4,4a,5,6,7,8,8a,9-octahydro-3,8a-dimethyl-5-methylene-, (4aS,8aR)-, Naphtho(2,3-b)furan, 4,4a,5,6,7,8,8a,9-octahydro-3,8a-dimethyl-5-methylene-, (4aS-trans)-, (4aR,8aS)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo(f)(1)benzofuran, (4aR,8aS)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran, (4aS,8aR)-3,8a-Dimethyl-5-methylene-4,4a,5,6,7,8,8a,9-octahydronaphtho(2,3-b)furan, (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo(f)(1)benzofuran, Naphtho(2,3-b)furan, 4,4a,5,6,7,8,8a,9-octahydro-3,8a-dimethyl-5-methylene-, (4aS,8aR)-, Naphtho[2,3-b]furan, 4,4a,5,6,7,8,8a,9-octahydro-3,8a-dimethyl-5-methylene-, (4aS-trans)-, MFCD00210477, SCHEMBL19082783, DTXCID50142661, GLXC-14731, HY-N2095, Naphtho[2,3-b]furan, 4,4a.alpha.,5,6,7,8,8a,9-octahydro-3,8a.beta.-dimethyl-5-methylene-, BDBM50241938, s9158, AKOS016013441, CCG-266696, FS-7477, AC-34104, DA-61302, CS-0018600, C16919, Q27149840, Naphtho(2,3-b)furan, 4,4aalpha,5,6,7,8,8a,9-octahydro-3,8abeta-dimethyl-5-methylene-, (4AS,8AR)-3,8A-DIMETHYL-5-METHYLIDENE-4H,4AH,5H,6H,7H,8H,8AH,9H-NAPHTHO[2,3-B]FURAN |
|---|---|
| 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 | CC1CCCC2CC3CCCC3CC12 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C=CCCC[C@][C@H]6CccC6)occ5C))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CC3OCCC3CC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P25409, P09917, P23219 |
| Iupac Name | (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT570 |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H20O |
| Scaffold Graph Node Bond Level | C=C1CCCC2Cc3occc3CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYPSVDGIQAOBAD-DZGCQCFKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6 |
| Logs | -4.811 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.534 |
| Synonyms | atractylone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, coc |
| Compound Name | Atractylon |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 216.32 |
| 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 | -3.9135587999999997 |
| Inchi | InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13-,15+/m0/s1 |
| Smiles | CC1=COC2=C1C[C@H]3C(=C)CCC[C@@]3(C2)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 Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Clerodendrum Calamitosum (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Eugenia Uniflora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9712006 - 9. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753 - 10. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753 - 12. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all