Lamesticumin D
PubChem CID: 53355686
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| Compound Synonyms | Lamesticumin D, CHEBI:67477, (4aS,7R,8aR)-7-hydroxy-1,1,4a,6-tetramethyl-5-{2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxodecahydronaphthalen-1-yl]ethyl}-3,4,4a,7,8,8a-hexahydronaphthalen-2(1H)-one, (4aS,7R,8aR)-5-(2-((1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)ethyl)-7-hydroxy-1,1,4a,6-tetramethyl-4,7,8,8a-tetrahydro-3H-naphthalen-2-one, (4aS,7R,8aR)-5-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-7-hydroxy-1,1,4a,6-tetramethyl-4,7,8,8a-tetrahydro-3H-naphthalen-2-one, (4aS,7R,8aR)-7-hydroxy-1,1,4a,6-tetramethyl-5-(2-((1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxodecahydronaphthalen-1-yl)ethyl)-3,4,4a,7,8,8a-hexahydronaphthalen-2(1H)-one, CHEMBL1782132, Q27135945 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 906.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4aS,7R,8aR)-5-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-7-hydroxy-1,1,4a,6-tetramethyl-4,7,8,8a-tetrahydro-3H-naphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C30H46O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MGVFDWIGIYHFIO-CKQYGLACSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.557 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.108 |
| Compound Name | Lamesticumin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.598509000000002 |
| Inchi | InChI=1S/C30H46O3/c1-18-9-12-23-27(3,4)25(32)13-15-29(23,7)20(18)10-11-21-19(2)22(31)17-24-28(5,6)26(33)14-16-30(21,24)8/h20,22-24,31H,1,9-17H2,2-8H3/t20-,22+,23-,24-,29+,30+/m0/s1 |
| Smiles | CC1=C([C@]2(CCC(=O)C([C@@H]2C[C@H]1O)(C)C)C)CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lansium Domesticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all