Lippiolic Acid
PubChem CID: 50900055
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| Compound Synonyms | Lippiolic Acid, CHEBI:70624, Lippiolate, 3-((3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-4-yl)propanoic acid, 3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid, CHEMBL1641871, Q27138957 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.6 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMBZCUVUDFRKAG-HIHFUEEJSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.909 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.903 |
| Compound Name | Lippiolic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.753308200000001 |
| Inchi | InChI=1S/C30H48O3/c1-18(2)20-11-14-30(8)23(28(20,6)13-12-24(32)33)10-9-21-26-25(19(3)4)22(31)17-27(26,5)15-16-29(21,30)7/h20-23,25-26,31H,1,3,9-17H2,2,4-8H3,(H,32,33)/t20-,21+,22-,23+,25+,26-,27-,28-,29+,30+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(CC[C@@]4([C@@H]3[C@@H]([C@H](C4)O)C(=C)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heracleum Moellendorffii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lippia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sandoricum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Veronica Serpyllifolia (Plant) Rel Props:Source_db:cmaup_ingredients