Singueanol I
PubChem CID: 21769372
Connections displayed (default: 10).
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| Compound Synonyms | Singueanol I, 76502-75-5 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S)-3,8,9-trihydroxy-6-methoxy-3,7-dimethyl-10-[(2S)-2,5,10-trihydroxy-7-methoxy-2,6-dimethyl-4-oxo-1,3-dihydroanthracen-9-yl]-2,4-dihydroanthracen-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C34H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZBVDXHYLXHJGU-HEVIKAOCSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.816 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.537 |
| Compound Name | Singueanol I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 602.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.877306836363638 |
| Inchi | InChI=1S/C34H34O10/c1-13-21(43-5)7-15-23(17-9-33(3,41)11-19(35)25(17)31(39)27(15)29(13)37)24-16-8-22(44-6)14(2)30(38)28(16)32(40)26-18(24)10-34(4,42)12-20(26)36/h7-8,37-42H,9-12H2,1-6H3/t33-,34-/m0/s1 |
| Smiles | CC1=C(C=C2C(=C3C[C@](CC(=O)C3=C(C2=C1O)O)(C)O)C4=C5C[C@](CC(=O)C5=C(C6=C(C(=C(C=C46)OC)C)O)O)(C)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Singueana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Senna Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients