Hybocarpone
PubChem CID: 10460029
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| Compound Synonyms | Hybocarpone, (1S,2S,11S,13S)-1,2-diethyl-5,7,8,11,13,16,17,19-octahydroxy-6,18-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,10,14,21-tetrone, (1S,2S,11S,13S)-1,2-diethyl-5,7,8,11,13,16,17,19-octahydroxy-6,18-dimethyl-12-oxapentacyclo(11.8.0.02,11.04,9.015,20)henicosa-4(9),5,7,15(20),16,18-hexaene-3,10,14,21-tetrone, CHEBI:200512 |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,11S,13S)-1,2-diethyl-5,7,8,11,13,16,17,19-octahydroxy-6,18-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,10,14,21-tetrone |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Is Pains | True |
| Molecular Formula | C26H24O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZNMSRGMWTWFRF-VEYUFSJPSA-N |
| Fcsp3 | 0.3846153846153846 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Hybocarpone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.122 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 544.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 544.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.99347530769231 |
| Inchi | InChI=1S/C26H24O13/c1-5-23-19(33)9-11(17(31)15(29)7(3)13(9)27)21(35)25(23,37)39-26(38)22(36)12-10(20(34)24(23,26)6-2)14(28)8(4)16(30)18(12)32/h27-32,37-38H,5-6H2,1-4H3/t23-,24-,25-,26-/m1/s1 |
| Smiles | CC[C@]12C(=O)C3=C(C(=C(C(=C3O)C)O)O)C(=O)[C@]1(O[C@]4([C@@]2(C(=O)C5=C(C4=O)C(=C(C(=C5O)C)O)O)CC)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients