Neurolenin A
PubChem CID: 71306326
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| Compound Synonyms | Neurolenin A, CHEBI:66620, (3aS,4R,6S,8Z,10R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,6,7,10,11,11a-decahydrocyclodeca[b]furan-4-yl 3-methylbutanoate, ((3aS,4R,6S,8Z,10R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca(b)furan-4-yl) 3-methylbutanoate, (3AS,4R,6R,10R,11ar)-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-2H,3H,3ah,4H,5H,6H,7H,10H,11H,11ah-cyclodeca(b)furan-4-yl 3-methylbutanoic acid, (3AS,4R,6R,10R,11ar)-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-2H,3H,3ah,4H,5H,6H,7H,10H,11H,11ah-cyclodeca[b]furan-4-yl 3-methylbutanoic acid, (3aS,4R,6S,8Z,10R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,6,7,10,11,11a-decahydrocyclodeca(b)furan-4-yl 3-methylbutanoate, [(3aS,4R,6S,8Z,10R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate, Q27135239, 67506-31-4 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aS,4R,6S,8Z,10R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZGBPQHPXBVYXCV-IJZJBVBSSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Neurolenin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.612115600000001 |
| Inchi | InChI=1S/C20H28O6/c1-11(2)8-17(22)25-15-10-20(5,24)16(21)7-6-12(3)9-14-18(15)13(4)19(23)26-14/h6-7,11-12,14-15,18,24H,4,8-10H2,1-3,5H3/b7-6-/t12-,14+,15+,18-,20-/m0/s1 |
| Smiles | C[C@@H]/1C[C@@H]2[C@@H]([C@@H](C[C@](C(=O)/C=C1)(C)O)OC(=O)CC(C)C)C(=C)C(=O)O2 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all