Nagilactone C
PubChem CID: 72505
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Nagilactone C, 24338-53-2, NSC 117884, NSC 211500, DTXSID401019971, NSC-117884, (1S,2S,4R,5R,6R,9S,10R,17R)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione, Podolactone B, 7,8-deepoxy-8,14-didehydro-15,16-dideoxy-7-hydroxy-, (1alpha,2alpha,7beta)-, NagilactoneC, NSC211500, NSC-211500, (1S,2S,4R,5R,6R,9S,10R,17R)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo(7.7.1.02,4.06,17.011,16)heptadeca-11,15-diene-7,14-dione, 38MVA8L9PT, CHEMBL487996, DTXCID301477831, C19H22O7, HY-N3215, NSC117884, dihydroxy-isopropyl-dimethyl-[?]dione, AKOS040762092, FS-8707, CS-0023609, Podolactone B, 7, 8-deepoxy-8,14-didehydro-15,16-dideoxy-7-hydroxy-, (7.beta.)-, (1aR,2R,2aR,4aS,4bR,5R,9bS,9cS)-1a,2,2a,4a,4b,5,9b,9c-Octahydro-2,5-dihydroxy-2a,9b-dimethyl-6-(1-methylethyl)-3H,8H-furo[2',3',4':4,5]oxireno[7,8]naphtho[2,1-c]pyran-3,8-dione, (1aR,2R,2aR,4aS,4bR,5R,9bS,9cS)-2,5-dihydroxy-2a,9b-dimethyl-6-(propan-2-yl)-1a,2,2a,4a,4b,5,9b,9c-octahydro-3H,8H-oxireno[5,6][2]benzofuro[7,1-fg]isochromene-3,8-dione, 3H,8H-Furo[2',3',4':4,5]oxireno[7,8]naphtho[2,1-c]pyran-3,8-dione, 1a,2,2a,4a,4b,5,9b,9c-octahydro-2,5-dihydroxy-2a,9b-dimethyl-6-(1-methylethyl)-, (1aR,2R,2aR,4aS,4bR,5R,9bS,9cS)-, 3H,8H-Furo[2',3',4':4,5]oxireno[7,8]naphtho[2,1-c]pyran-3,8-dione, 1aalpha,2,2a,4abeta,4bbeta,5,9b,9calpha-octahydro-2alpha,5alpha-dihydroxy-6-isopropyl-2abeta,9balpha-dimethyl- (8CI) Podolactone B, 7,8-deepoxy-8,14-didehydro-15,16-dideoxy-7-hydroxy-, (1alpha,2alpha,7beta)-, 3J2 |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,4R,5R,6R,9S,10R,17R)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C19H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGNOPGIIPQKNHD-RSKPZANQSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -4.167 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.447 |
| Compound Name | Nagilactone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2087128307692314 |
| Inchi | InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13-,14-,15+,16-,18-,19-/m1/s1 |
| Smiles | CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@]([C@H]([C@@H]5[C@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artabotrys Hexapetalus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Blepharostoma Trichophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fissistigma Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Podocarpus Nagi (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Seseli Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients