Lancilactone C
PubChem CID: 451865
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| Compound Synonyms | Lancilactone C, 218915-17-4, CHEBI:66544, 3-[(3R,3aR,10bR)-3a,10b-dimethyl-3-{(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-8-(propan-2-ylidene)-1,2,3,3a,4,5,8,10b-octahydrocyclohepta[e]inden-7-yl]propanoic acid, LancilactoneC, Cyclohept(e)indene-7-propanoic acid, 3-((1S)-1-((2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl)ethyl)-1,2,3,3a,4,5,8,10b-octahydro-3a,10b-dimethyl-8-(1-methylethylidene)-, (3R,3aR,10bR)-, Cyclohept[e]indene-7-propanoic acid, 3-[(1S)-1-[(2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]-1,2,3,3a,4,5,8,10b-octahydro-3a,10b-dimethyl-8-(1-methylethylidene)-, (3R,3aR,10bR)-, CHEMBL508290, SCHEMBL7540629, TYAJEEFQBLTASC-NNIFVFKYSA-, DTXSID00944490, Q27135153, 3-[(3R,3aR,10bR)-3a,10b-dimethyl-3-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8-propan-2-ylidene-2,3,4,5-tetrahydro-1H-cyclohepta[e]inden-7-yl]propanoic acid, 3-[isopropylidene-dimethyl-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl][?]yl]propanoic acid, 3-{3a,10b-Dimethyl-3-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-8-(propan-2-ylidene)-1,2,3,3a,4,5,8,10b-octahydrocyclohepta[e]inden-7-yl}propanoic acid, InChI=1/C30H40O4/c1-18(2)23-9-10-25-22(17-21(23)8-12-27(31)32)13-15-29(5)24(14-16-30(25,29)6)20(4)26-11-7-19(3)28(33)34-26/h7,9-10,17,20,24,26H,8,11-16H2,1-6H3,(H,31,32)/t20-,24+,26-,29+,30-/m0/s1 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[(3R,3aR,10bR)-3a,10b-dimethyl-3-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8-propan-2-ylidene-2,3,4,5-tetrahydro-1H-cyclohepta[e]inden-7-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C30H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYAJEEFQBLTASC-NNIFVFKYSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.926 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.129 |
| Compound Name | Lancilactone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 464.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.586605200000002 |
| Inchi | InChI=1S/C30H40O4/c1-18(2)23-9-10-25-22(17-21(23)8-12-27(31)32)13-15-29(5)24(14-16-30(25,29)6)20(4)26-11-7-19(3)28(33)34-26/h7,9-10,17,20,24,26H,8,11-16H2,1-6H3,(H,31,32)/t20-,24+,26-,29+,30-/m0/s1 |
| Smiles | CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3C=CC(=C(C)C)C(=C4)CCC(=O)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Lancilimba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all