Ingol
PubChem CID: 42608245
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| Compound Synonyms | Ingol, CHEBI:185616, LMPR0104310002, (1R,3R,4R,8S,9R,10E,12S,13S,14S)-4,8,9,13-tetrahydroxy-3,6,6,10,14-pentamethyl-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-2-one |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,3R,4R,8S,9R,10E,12S,13S,14S)-4,8,9,13-tetrahydroxy-3,6,6,10,14-pentamethyl-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Is Pains | False |
| Molecular Formula | C20H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXSMLDVUIRKKID-NZODWMOFSA-N |
| Fcsp3 | 0.85 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Ingol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.204 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 366.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.086814800000001 |
| Inchi | InChI=1S/C20H30O6/c1-8-6-19-16(24)9(2)7-20(19,26-19)17(25)10(3)14(22)11-12(18(11,4)5)15(23)13(8)21/h6,9-16,21-24H,7H2,1-5H3/b8-6+/t9-,10+,11?,12?,13+,14-,15-,16-,19-,20-/m0/s1 |
| Smiles | C[C@H]1C[C@]23C(=O)[C@@H]([C@@H](C4C(C4(C)C)[C@@H]([C@@H](/C(=C/[C@@]2([C@H]1O)O3)/C)O)O)O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Ingens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Kamerunica (Plant) Rel Props:Source_db:cmaup_ingredients