Aglinin A
PubChem CID: 15887718
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| Compound Synonyms | Aglinin A, 246868-97-3, 20S,24-Epoxy-24,25-dihydroxy-3,4-secodammar-4(28)-en-3-oic acid, 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid, AKOS032948144, FS-9652 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 882.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C30H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTPZDJKEZVYWGA-KWGMKSPHSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.49 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.205 |
| Compound Name | Aglinin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 490.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.606695000000001 |
| Inchi | InChI=1S/C30H50O5/c1-19(2)20-11-16-28(7)23(26(20,5)14-13-24(31)32)10-9-21-22(12-15-27(21,28)6)29(8)17-18-30(34,35-29)25(3,4)33/h20-23,33-34H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,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@@H]3[C@@]4(CCC(O4)(C(C)(C)O)O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Lawii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aglaia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients