Acetyl Aleuritolic Acid
PubChem CID: 161616
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Acetylaleuritolic acid, Acetyl aleuritolic acid, 28937-85-1, Maprounic Acid Acetate, 3-acetylaleuritolic acid, CHEBI:70418, ALEURITOLIC ACID, ACETYL-, HEXADECNOIC ACID (ACETYLOXY) DIHYDROXY-, NSC 266221, (4aS,6aR,6bR,8aR,10S,12aR,14aS,14bS)-10-acetyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid, (4as,6br,8ar,10s,12ar,12br,14as,14bs)-10-(acetyloxy)-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydropicene-4a(2h)-carboxylic acid, Hexadecanoic acid, (acetyloxy)dihydroxy-, (R*,S*)-(+-)-, 3beta-acetoxyfriedoolean-14-ene-28-oic acid, D-Friedoolean-14-en-28-oic acid, 3-(acetyloxy)-, (3beta)-, CHEMBL439422, BDBM50478510, AKOS040746500, Q27138756, (4aS,6bR,8aR,10S,12aR,12bR,14aS,14bS)-10-acetoxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydropicene-4a(2H)-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Taraxerane triterpenoids |
| Deep Smiles | CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@]C6=CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))C)))))C)))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | Q72547 |
| Iupac Name | (4aS,6aR,6bR,8aR,10S,12aR,14aS,14bS)-10-acetyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H50O4 |
| Scaffold Graph Node Bond Level | C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UROPGAQBZGIPQC-VUHMTIHWSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.875 |
| Logs | -5.372 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.732 |
| Synonyms | 3-acetoxyolean-14(15)-ene-28-oic acid (acetyl aleuritolic acid), acetyl aleuritolic acid, acetylaleuritolic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(=O)OC, CC=C(C)C |
| Compound Name | Acetyl Aleuritolic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 498.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -8.026237600000002 |
| Inchi | InChI=1S/C32H50O4/c1-20(33)36-25-12-15-29(6)21(28(25,4)5)9-13-30(7)22(29)10-14-31(8)23(30)11-16-32(26(34)35)18-17-27(2,3)19-24(31)32/h11,21-22,24-25H,9-10,12-19H2,1-8H3,(H,34,35)/t21-,22+,24-,25-,29-,30+,31+,32+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]5CC(CC[C@@]5(CC=C4[C@@]3(CC[C@H]2C1(C)C)C)C(=O)O)(C)C)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Dunniana (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Croton Persimilis (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Mallotus Pallidus (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536