Micheliolide
PubChem CID: 442279
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| Compound Synonyms | MICHELIOLIDE, 68370-47-8, CHEBI:6922, (3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one, Mecheliolide, DTXSID20331787, (3aS)-3abeta,4,5,7,8,9,9abeta,9balpha-Octahydro-9beta-hydroxy-6,9-dimethyl-3-methyleneazuleno[4,5-b]furan-2(3H)-one, (3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylene-3a,4,5,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2(3H)-one, C15H20O3, (3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one, (3aS,9R,9aS,9bS,Z)-9-hydroxy-6,9-dimethyl-3-methylene-3,3a,4,5,7,8,9,9a-octahydroazuleno[4,5-b]furan-2(9bH)-one, C09507, CHEMBL449579, (3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno(4,5-b)furan-2-one, (3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno(4,5-b)furan-2-one, SCHEMBL18334099, DTXCID20282881, HMS3886D22, (3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,7H,8H,9H,9aH,9bH-azuleno[4,5-b]furan-2-one, BCP28251, HY-N0847, BDBM50455476, EX-A11470, s9309, AKOS030526879, CCG-266942, NCGC00390768-03, AC-33982, AS-78222, DA-65449, Q27107361, (3aS)-3ass,4,5,7,8,9,9ass,9ba-Octahydro-9ss-hydroxy-6,9-dimethyl-3-methyleneazuleno[4,5-b]furan-2(3H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCC3CCCC2C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=CCC[C@@][C@@H]5[C@@H][C@@H]CC%10))C=C)C=O)O5))))))C)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | CC1C(O)OC2C3CCCC3CCCC12 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a., P14618, Q8R4B8, Q96P20 |
| Iupac Name | (3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC=C1CCCC12 |
| Inchi Key | RDJAFOWISVMOJY-PWNZVWSESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | micheliolide |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(C)=C(C)C, CO |
| Compound Name | Micheliolide |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15+/m0/s1 |
| Smiles | CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Michelia Lanuginosa (Plant) Rel Props:Reference: - 7. Outgoing r'ship
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