(1S,8R,9S,12S,14R,15S)-8,14,15-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
PubChem CID: 12004631
Connections displayed (default: 10).
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| Compound Synonyms | MLS000563453, SMR000232308, CHEMBL1586581, BDBM49582, cid_12004631, HMS2209H12, AKOS032948260, NCGC00247586-01 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,8R,9S,12S,14R,15S)-8,14,15-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT1197, NPT537, NPT93, NPT538, NPT483, NPT1282 |
| Xlogp | -0.2 |
| Molecular Formula | C19H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AEGWYWSJGKOLGB-LNVBUOCNSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -3.517 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.605 |
| Compound Name | (1S,8R,9S,12S,14R,15S)-8,14,15-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2086120307692312 |
| Inchi | InChI=1S/C19H24O7/c1-7(2)13-11-8(5-10(21)25-13)19(4)15-14(12(11)22)26-17(24)18(15,3)6-9(20)16(19)23/h5,7,9,12,14-16,20,22-23H,6H2,1-4H3/t9-,12-,14-,15?,16-,18+,19-/m1/s1 |
| Smiles | CC(C)C1=C2[C@H]([C@@H]3C4[C@](C[C@H]([C@H]([C@@]4(C2=CC(=O)O1)C)O)O)(C(=O)O3)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myrica Nagi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Podocarpus Polystachyus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients