Atractylenolide I
PubChem CID: 5321018
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| Compound Synonyms | Atractylenolide I, 73069-13-3, Atractylenolide-1, AtractylenolideI, Atractylenolide 1, Atractylenolide-I, (4aS,8aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one, CHEMBL449520, MFCD09037395, Atractylenolide I (Standard), SCHEMBL1898423, HY-N0201R, DTXSID901316467, HMS3886N08, (4aS,8aS)-3,8a-dimethyl-5-methylene-4a,5,6,7,8,8a-hexahydronaphtho[2,3-b]furan-2(4H)-one, HY-N0201, BDBM50241939, s8291, Atractylenolide I, >=98% (HPLC), AKOS025119313, CCG-266793, CCG-266794, CS-3669, FA73867, AC-34011, AS-77802, DA-71114, C17885, Q63396593, 8,12-EPOXYEUDESMA-4(14),7(11),8-TRIEN-12-ONE, (4AS,8AS)-3,8A-DIMETHYL-5-METHYLIDENE-4H,4AH,6H,7H,8H-NAPHTHO[2,3-B]FURAN-2-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCC(C)C3CC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C=CCCC[C@][C@H]6CC=CC)C=O)OC5=C9))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | CC1CCCC2CC3OC(O)CC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P09917, P23219, n.a. |
| Iupac Name | (4aS,8aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O2 |
| Scaffold Graph Node Bond Level | C=C1CCCC2C=C3OC(=O)C=C3CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTVSGQPHMUYCRS-SWLSCSKDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.314 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.12 |
| Synonyms | atractylenolide i |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC1=C(C)C(=CC)OC1=O |
| Compound Name | Atractylenolide I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 230.3 |
| 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 | -3.1516034 |
| Inchi | InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m0/s1 |
| Smiles | CC1=C2C[C@H]3C(=C)CCC[C@@]3(C=C2OC1=O)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 Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Japonica (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Solanum Dulcamara (Plant) Rel Props:Reference:ISBN:9788185042145