Lamesticumin B
PubChem CID: 53262847
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| Compound Synonyms | Lamesticumin B, CHEBI:67475, rel-methyl 3-[(1R,2S,6R)-6-(2-hydroxypropan-2-yl)-2-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}-1,3-dimethylcyclohex-3-en-1-yl]propanoate, methyl 3-((1R,2S,6R)-2-(2-((1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl)-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl)propanoate, methyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate, rel-methyl 3-((1R,2S,6R)-6-(2-hydroxypropan-2-yl)-2-(2-((1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl)ethyl)-1,3-dimethylcyclohex-3-en-1-yl)propanoate, CHEMBL1782130, Q27135943 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C31H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYHATJJXUGJUJJ-LUFVGXTESA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -5.041 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.107 |
| Compound Name | Lamesticumin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.286068600000002 |
| Inchi | InChI=1S/C31H52O4/c1-20-10-14-24-28(3,4)26(32)16-18-30(24,7)22(20)12-13-23-21(2)11-15-25(29(5,6)34)31(23,8)19-17-27(33)35-9/h11,22-26,32,34H,1,10,12-19H2,2-9H3/t22-,23-,24-,25-,26-,30+,31+/m0/s1 |
| Smiles | CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)(C)CCC(=O)OC)C(C)(C)O |
| Nring | 3.0 |
| 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