Shikometabolin A
PubChem CID: 10460360
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| Compound Synonyms | Shikometabolin A |
|---|---|
| Topological Polar Surface Area | 173.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3,10,14,19,21-pentahydroxy-18-[(1R)-1-hydroxy-4-methylpent-3-enyl]-12-(3-methylbut-2-enyl)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),6,10,12,14,17,19-nonaene-5,8,16-trione |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C32H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYQNTUSTJQLIIZ-MRXNPFEDSA-N |
| Fcsp3 | 0.21875 |
| Logs | -4.328 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.735 |
| Compound Name | Shikometabolin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.037839790243904 |
| Inchi | InChI=1S/C32H28O9/c1-12(2)5-7-14-20-25(31(40)23-18(35)10-9-17(34)22(23)29(20)38)26-21(14)30(39)24-19(36)11-15(16(33)8-6-13(3)4)28(37)27(24)32(26)41/h5-6,9-11,16,33,37-41H,7-8H2,1-4H3/t16-/m1/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C(C(=CC(=O)C3=C2O)[C@@H](CC=C(C)C)O)O)O)C4=C(C5=C(C(=O)C=CC5=O)C(=C14)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients