(1S,8R,9S,12S,15R)-8,15-dihydroxy-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: 12004531
Connections displayed (default: 10).
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| Compound Synonyms | MLS000563452, CHEMBL1381439, HMS2228H18, NCGC00247574-01, SMR000232307 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,8R,9S,12S,15R)-8,15-dihydroxy-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 | NPT483, NPT1197, NPT93, NPT59 |
| Xlogp | 0.7 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IPVNWFZBGGPURL-FJTBFBIQSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -4.005 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.008 |
| Compound Name | (1S,8R,9S,12S,15R)-8,15-dihydroxy-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 | 1.0 |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7336490000000002 |
| Inchi | InChI=1S/C19H24O6/c1-8(2)14-12-9(7-11(21)24-14)19(4)10(20)5-6-18(3)16(19)15(13(12)22)25-17(18)23/h7-8,10,13,15-16,20,22H,5-6H2,1-4H3/t10-,13-,15-,16?,18+,19+/m1/s1 |
| Smiles | CC(C)C1=C2[C@H]([C@@H]3C4[C@](CC[C@H]([C@@]4(C2=CC(=O)O1)C)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 Philippinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Podocarpus Polystachyus (Plant) Rel Props:Source_db:cmaup_ingredients