Lippiolidolic acid
PubChem CID: 50900054
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| Compound Synonyms | Lippiolidolic acid, Lippiolidolate, 3-((4R,4aR,4bR,6aR,7S,8S,10aR,10bR,12aS)-7,10a,10b,12a-tetramethyl-2-oxo-4,8-bis(prop-1-en-2-yl)-1,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydronaphtho(1,2-h)isochromen-7-yl)propanoic acid, 3-[(4R,4aR,4bR,6aR,7S,8S,10aR,10bR,12aS)-7,10a,10b,12a-tetramethyl-2-oxo-4,8-bis(prop-1-en-2-yl)-1,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydronaphtho[1,2-h]isochromen-7-yl]propanoic acid, CHEBI:70623, Q27138956 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 905.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(4R,4aR,4bR,6aR,7S,8S,10aR,10bR,12aS)-7,10a,10b,12a-tetramethyl-2-oxo-4,8-bis(prop-1-en-2-yl)-1,4,4a,4b,5,6,6a,8,9,10,11,12-dodecahydronaphtho[1,2-h]isochromen-7-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 8.5 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLULXLZRZYHBBI-IYUQAJJVSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.671 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.838 |
| Compound Name | Lippiolidolic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.751802800000002 |
| Inchi | InChI=1S/C30H46O4/c1-18(2)20-11-14-30(8)22(28(20,6)13-12-23(31)32)10-9-21-25-26(19(3)4)34-24(33)17-27(25,5)15-16-29(21,30)7/h20-22,25-26H,1,3,9-17H2,2,4-8H3,(H,31,32)/t20-,21+,22+,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](OC(=O)C4)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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lippia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sandoricum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Veronica Serpyllifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all