Desacetoxymatricarin
PubChem CID: 167683
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| Compound Synonyms | Leucodin, Desacetoxymatricarin, Leucomisine, 17946-87-1, Deacetoxymatricarin, Leukomisin, Axillin, Leukodin, Leukodin, (+)-, Desacetoxymatricarine, (+)-Leukodin, Matricarin, deacetoxy-, (3s,3as,9as,9bs)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione, UNII-1G2W00IRUI, 1G2W00IRUI, Leucodine, CHEBI:4441, DESACETOXYMATRICARIN [MI], DTXSID20170810, Deacetoxy matricarin, 11,13-DIHYDRO-DEHYDROLEUCODINE, Guaia-1(10),3-dien-12-oic acid, 6-alpha-hydroxy-2-oxo-, gamma-lactone, (11S)-, Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-3,6,9-trimethyl-, (3S,3aS,9aS,9bS)-, Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-3,6,9-trimethyl-, (3S-(3alpha,3aalpha,9aalpha,9bbeta))-, Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-3,6,9-trimethyl-,(3S,3aS,9aS,9bS)-, SMR000445670, (3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione, (3S,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno(4,5-b)furan-2,7-dione, Spectrum_001968, SpecPlus_000876, Prestwick0_001084, Prestwick1_001084, Prestwick2_001084, Prestwick3_001084, Spectrum2_001657, Spectrum3_001631, Spectrum4_001825, Spectrum5_000589, BSPBio_001128, BSPBio_003321, KBioGR_002495, KBioSS_002530, MLS000728557, MLS002154146, DivK1c_006972, SPBio_001813, SPBio_003024, BPBio1_001242, CHEMBL517040, DTXCID9093301, KBio1_001916, KBio2_002522, KBio2_005090, KBio2_007658, KBio3_002541, BJPSSVHNEGMBDQ-NUZBWSBOSA-N, HMS1571I10, HMS2098I10, HMS2221B10, BBL036667, CCG-38769, STL559046, AKOS015969701, FD69738, NCGC00163587-02, NCGC00163587-03, DA-64926, FL180377, HY-126156, AB00514036, CS-0092445, NS00094647, C09394, G90881, BRD-K96119599-001-05-4, Q27106383, hydrate, (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione, Austricine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3C(C)CCC3C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C[C@@H]C=O)O[C@H][C@H]5CCC=C[C@@H]7C=CC5=O)))C))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CC2CCCC3C(O)CCC3C2O1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q194T2, Q16236, P83916, Q9UNA4, P84022, O42275, P81908, Q9Y6L6, Q9NPD5, O94782, n.a. |
| Iupac Name | (3S,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC=C3C(=O)C=CC3C2O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJPSSVHNEGMBDQ-NUZBWSBOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -3.186 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.63 |
| Synonyms | deacetoxymatricarin, desacetoxymatricarin, leucodin, leukodin |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)C(=C(C)C)C1, COC(C)=O |
| Compound Name | Desacetoxymatricarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| 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 |
| Esol | -2.3876972 |
| Inchi | InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10-,13-,14-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)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 Achillea Millefolium (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Achillea Santolina (Plant) Rel Props:Reference:ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Derris Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gynoxys Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22410959 - 6. Outgoing r'ship
FOUND_INto/from Matricaria Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all