Parthenolide
PubChem CID: 7251185
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| Compound Synonyms | parthenolide, 20554-84-1, (-)-Parthenolide, MFCD00134592, CHEBI:7939, PARTHENOLIDE [MI], 2RDB26I5ZB, PARTHENOLIDE [USP-RS], PARTHENOLIDE [WHO-DD], CHEMBL465158, UNII-2RDB26I5ZB, NSC-157035, (1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one, (1S,2R,4R,7E,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one, PARTHENOLIDE (USP-RS), PARTHENOLIDE (CONSTITUENT OF FEVERFEW) [DSC], NSC 157035, (1AR,4E,7AS,10AS,10BS)-2,3,6,7,7A,8,10A,10B-OCTAHYDRO-1A,5-DIMETHYL-8-METHYLENEOXIRENO(9,10)CYCLODECA(1,2-B)FURAN-9(1AH)-ONE, 4,5.ALPHA.-EPOXY-6.BETA.-HYDROXY-GERMACRA-1(10),11(13)-DIEN-12-OIC ACID .GAMMA.-LACTONE, 4,5-alpha-Epoxy-6-beta-hydroxygermacra-1(10),11(13)-dien-12-oic acid gamma-lactone, DTXCID0020579, DTXSID2040579, partenolide, Parthenolide?, NSC157035, (1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno(9,10)cyclodeca(1,2-b)furan-9(1aH)-one, Parthenolide (Standard), Prestwick2_000550, Prestwick3_000550, Epitope ID:115014, PARTHENOLIDE [INCI], SCHEMBL8220, BSPBio_000599, BSPBio_001308, MLS002153872, BPBio1_000659, parthenolide-(alternate-stereo), SCHEMBL13367522, BCBcMAP01_000041, GTPL12428, HY-N0141R, Parthenolide, >=98% (HPLC), KTEXNACQROZXEV-PVLRGYAZSA-N, GLXC-02572, HMS1361B10, HMS1569N21, HMS1791B10, HMS1989B10, HMS2096N21, HMS3402B10, HMS3713N21, parthenolide, (1aR-(1aR*,4E,7aS*,10aS*,10bR*))-isomer, (1S,2S,4R,7E,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo(9.3.0.02,4)tetradec-7-en-13-one, (1S,2S,4R,7E,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one, (3aS,9aR,10aR,10bS,E)-6,9a-dimethyl-3-methylene-3a,4,5,8,9,9a,10a,10b-octahydrooxireno[2',3':9,10]cyclodeca[1,2-b]furan-2(3H)-one, BCP10404, EX-A5460, Germacra-1(10),11(13)-dien-12-oic acid, 4,5-.alpha.-epoxy-6-.beta.-hydroxy-, .gamma.-lactone, HY-N0141, Oxireno(9,10)cyclodeca(1,2-b)furan-9(1aH)-one, 2,3,6,7,7a,8,10a,10b-octahydro-1a,5-dimethyl-8-methylene-, (1aR,4E,7aS,10aS,10bS)-, PTL, BDBM50552137, AKOS016010226, CCG-208244, CS-1919, FP65646, 4,5alpha-epoxy-6beta-hydroxy-germacra-1(10),11(13)-dien-12-oic acid gamma-lactone, IDI1_033778, NCGC00163415-01, NCGC00163415-04, AS-17479, SMR001233226, AB00513860, PARTHENOLIDE (CONSTITUENT OF FEVERFEW), EN300-21037378, BRD-K28120222-001-08-4, 4,5-Epoxy-germacra-1(10)E,11(13)-dien-12,6alpha-olide, (-)-Parthenolide, NSC-157035, NSC 157035, NSC157035, Parthenolide, United States Pharmacopeia (USP) Reference Standard, 4,5-a-Epoxy-6-b-hydroxygermacra-1(10),11(13)-dien-12-Oate g-lactone, 4,5-a-Epoxy-6-b-hydroxygermacra-1(10),11(13)-dien-12-Oic acid g-lactone, 4,5-alpha-Epoxy-6-beta-hydroxygermacra-1(10),11(13)-dien-12-Oate gamma-lactone, (1S,2R,4R,7E,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.0,2,4]tetradec-7-en-13-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CC3CCCCCCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=CCC[C@@]C)O[C@@H]3[C@@H][C@@H]CC%11))C=C)C=O)O5 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCCCCC1OC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,4R,7E,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT94 |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC=CCCC1OC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KTEXNACQROZXEV-PVLRGYAZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.223 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.822 |
| Synonyms | parthenolide |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C=C1CCOC1=O, C[C@@]1(C)O[C@@H]1C |
| Compound Name | Parthenolide |
| Prediction Hob Swissadme | 0.0 |
| 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 | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8537963999999993 |
| Inchi | InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1 |
| Smiles | C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Casuarina Equisetifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Cyathocline Purpurea (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:ISBN:9788172363130 - 5. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145 - 6. Outgoing r'ship
FOUND_INto/from Magnolia Lanuginosa (Plant) Rel Props:Reference:ISBN:9770972795006 - 7. Outgoing r'ship
FOUND_INto/from Mollugo Pentaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Reference:ISBN:9780896038776 - 9. Outgoing r'ship
FOUND_INto/from Tanacetum Vulgare (Plant) Rel Props:Reference:ISBN:9788172363093