Cnicin
PubChem CID: 5281435
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| Compound Synonyms | Cnicin, Cnicine, Cynisin, 24394-09-0, Centaurin, UNII-C998MWY30L, C998MWY30L, CNICIN [MI], EINECS 246-221-8, DTXSID90878518, (3R)-3,4-DIHYDROXY-2-METHYLENEBUTANOIC ACID (3AR,4S,6E,10Z,11AR)-2,3,3A,4,5,8,9,11A-OCTAHYDRO-10-(HYDROXYMETHYL)-6-METHYL-3-METHYLENE-2-OXOCYCLODECA(B)FURAN-4-YL ESTER, (Z,E)-6.ALPHA.,8.ALPHA.,15-TRIHYDROXYGERMACRA-1(10),4,11(13)-TRIEN-12-OIC ACID 12,6-LACTONE 8-(3,4-DIHYDROXY-2-METHYLENEBUTYRATE), Butanoic acid, 3,4-dihydroxy-2-methylene-, 2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4S*(R*),6E,10Z,11aR*))-, Germacra-1(10),4,11(13)-trien-12-oic acid, 6-alpha,8-alpha,15-trihydroxy-, 12,6-lactone, 8-(3,4-dihydroxy-2-methylenebutyrate), Cnicin, Centaurin, C09362, SCHEMBL1869092, ZTDFZLVUIVPZDU-QGNHJMHWSA-N, DTXCID701016564, ((3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (3R)-3,4-dihydroxy-2-methylene-butanoate, [(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylene-butanoate, AKOS040760342, FC65567, HY-137984, CS-0143484, Q5137363, (Z,E)-6ALPHA,8ALPHA,15-TRIHYDROXYGERMACRA-1(10),4,11(13)-TRIEN-12-OIC ACID 12,6-LACTONE 8-(3,4-DIHYDROXY-2-METHYLENEBUTYRATE), 2,3,3a,4,5,8,9,11a-Octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca(b)furan-4-yl 3,4-dihydroxy-2-methylenebutyrate, 246-221-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCCCCCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | OC/C=C[C@H]OC=O)C=C)[C@@H]5[C@H]C/C=C/CC%13)))/C)))OC=O)C=C)[C@H]CO))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCCCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O7 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C=CCCC=CCCC12 |
| Inchi Key | ZTDFZLVUIVPZDU-QGNHJMHWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | centaurin, cniciin, cnicin |
| Esol Class | Very soluble |
| Functional Groups | C/C(C)=C/C, C/C=C(/C)C, C=C(C)C(=O)OC, C=C1CCOC1=O, CO |
| Compound Name | Cnicin |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16-,17+,18+/m0/s1 |
| Smiles | C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)[C@H](CO)O)C(=C)C(=O)O2)/CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Calcitrapa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Centaurea Iberica (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Cirsium Arvense (Plant) Rel Props:Reference:ISBN:9788172361266 - 4. Outgoing r'ship
FOUND_INto/from Cirsium Wallichii (Plant) Rel Props:Reference:ISBN:9788172360481 - 5. Outgoing r'ship
FOUND_INto/from Geum Urbanum (Plant) Rel Props:Reference:ISBN:9788172360481