Lansic acid
PubChem CID: 21635003
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| Compound Synonyms | Lansic acid, CHEBI:67482, 19954-99-5, 3,4, 21,22-bisseco-4(23),7,14(27),22(29)-onoceratetraene-3,21-dioic acid, 3-[(1S,2S,6S)-2-[2-[(1S,5S,6S)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]ethyl]-1-methyl-3-methylidene-6-prop-1-en-2-ylcyclohexyl]propanoic acid, 3-[(1S,2S,6S)-2-{2-[(1S,5S,6S)-6-(2-carboxyethyl)-2,6-dimethyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]ethyl}-1-methyl-3-methylidene-6-(prop-1-en-2-yl)cyclohexyl]propanoic acid, Lansate, 3-((1S,2S,6S)-2-(2-((1S,5S,6S)-6-(2-carboxyethyl)-2,6-dimethyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl)ethyl)-1-methyl-3-methylidene-6-(prop-1-en-2-yl)cyclohexyl)propanoic acid, 3-((1S,2S,6S)-2-(2-((1S,5S,6S)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)ethyl)-1-methyl-3-methylidene-6-prop-1-en-2-ylcyclohexyl)propanoic acid, CHEMBL465502, SCHEMBL9617412, DTXSID801318303, Q27135951, 3,4, 21,22-bisseco-4(23),7,14(27),22(29)-onoceratetraene-3,21-dioate |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 865.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-[(1S,2S,6S)-2-[2-[(1S,5S,6S)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]ethyl]-1-methyl-3-methylidene-6-prop-1-en-2-ylcyclohexyl]propanoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Is Pains | False |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYTWWAZKYVYTTQ-SUAVODKESA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Lansic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.6502028000000015 |
| Inchi | InChI=1S/C30H46O4/c1-19(2)23-11-9-21(5)25(29(23,7)17-15-27(31)32)13-14-26-22(6)10-12-24(20(3)4)30(26,8)18-16-28(33)34/h10,23-26H,1,3,5,9,11-18H2,2,4,6-8H3,(H,31,32)(H,33,34)/t23-,24-,25-,26-,29-,30-/m0/s1 |
| Smiles | CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@H]([C@]2(C)CCC(=O)O)C(=C)C)(C)CCC(=O)O)C(=C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lansium Domesticum (Plant) Rel Props:Source_db:cmaup_ingredients