Lamesticumin F
PubChem CID: 53355790
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| Compound Synonyms | Lamesticumin F, CHEBI:67479, (4aR,5S,8aR)-5-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-1,1,4a,6-tetramethyl-3,4,4a,5,8,8a-hexahydronaphthalen-2(1H)-one, (4aR,5S,8aR)-5-((3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl)-1,1,4a,6-tetramethyl-3,4,4a,5,8,8a-hexahydronaphthalen-2(1H)-one, (4aR,5S,8aR)-5-((3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl)-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one, (4aR,5S,8aR)-5-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one, CHEMBL1782134, Q27135947 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5S,8aR)-5-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.7 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYDUWPYFQUMUJP-JAKYJIPASA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.898 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.938 |
| Compound Name | Lamesticumin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.226207400000002 |
| Inchi | InChI=1S/C30H50O3/c1-21(11-9-12-22(2)15-18-27(32)29(6,7)33)13-10-14-24-23(3)16-17-25-28(4,5)26(31)19-20-30(24,25)8/h12-13,16,24-25,27,32-33H,9-11,14-15,17-20H2,1-8H3/b21-13+,22-12+/t24-,25-,27+,30+/m0/s1 |
| Smiles | CC1=CC[C@@H]2[C@@]([C@H]1CC/C=C(\C)/CC/C=C(\C)/CC[C@H](C(C)(C)O)O)(CCC(=O)C2(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lansium Domesticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all