Angustibalin
PubChem CID: 442142
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Angustibalin, Helenalin acetate, 10180-86-6, 6-O-acetylhelenalin, HELANIN ACETATE, Helenalin 6-acetate, [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate, MLS000728543, CHEBI:2723, SMR000445656, Azuleno[6,5-b]furan-2,5-dione, 4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-4a,8-dimethyl-3-methylene-, (3aR,4S,4aR,7aR,8R,9aR)-, NSC 166124, Acetylhelenalin (Angustibalin), SCHEMBL509228, CHEMBL486196, cid_442142, BDBM43482, DTXSID60144191, HMS2224K23, (5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) acetate, AKOS040748522, NCGC00247547-01, Azuleno[6,5-b]furan-2,5-dione,4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-4a,8-dimethyl-3-methylene-,(3aR,4S,4aR,7aR,8R,9aR)-, DA-61457, HY-114519, CS-0063359, NS00010543, C09293, Q27105781, [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate, [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-bis(oxidanylidene)-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] ethanoate, acetic acid [(3aR,5R,5aR,8aR,9S,9aR)-2,8-diketo-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] ester, acetic acid [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] ester, Azuleno(6,5-b)furan-2,5-dione, 4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-4a,8-dimethyl-3-methylene-, (3aR-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9aalpha))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCC(C)C3CC2C1C |
| Np Classifier Class | Pseudoguaiane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@H][C@H][C@H]OC=O)C5=C))))C[C@H][C@H][C@@]7C)C=O)C=C5)))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCC3CCC(O)C3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a., Q00987, P42858, P51151, P10636, P51450, Q9F4F7, O15118, P30556, P28482, Q16236, P17861, Q9Y2T6, Q96KQ7, P35639, Q96QE3, P11473, O89049, Q9UNA4, Q9Y253, Q8VNN2, P84022, O75496, Q9HC16, Q99700, P43220, Q9NUW8, O75874, Q06710, P01103, Q03431 |
| Iupac Name | [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT3728, NPT1197, NPT537, NPT51, NPT538, NPT4358, NPT282, NPT2892, NPT4120, NPT1283 |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H20O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCC3C=CC(=O)C3CC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DCNRYQODUSSOKC-HKHYKUHTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5882352941176471 |
| Logs | -2.97 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.184 |
| Synonyms | helenalin acetate |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)OC, O=C1C=CCC1 |
| Compound Name | Angustibalin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 304.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.3446203999999997 |
| Inchi | InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/148995