Acroptilin
PubChem CID: 442140
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| Compound Synonyms | Acroptilin, Chlorohyssopifolin C, CHEBI:2439, [(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate, (3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-bis(methylidene)-2-oxodecahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxiran]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate, 41787-75-1, ((3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro(3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-9,2'-oxirane)-4-yl) (2S)-3-chloro-2-hydroxy-2-methylpropanoate, (3AR,4S,6ar,8S,9S,9as,9BR)-8-hydroxy-3,6-dimethylidene-2-oxo-decahydro-2H-spiro(azuleno(4,5-b)furan-9,2'-oxirane)-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoic acid, (3AR,4S,6ar,8S,9S,9as,9BR)-8-hydroxy-3,6-dimethylidene-2-oxo-decahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxirane]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoic acid, (3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-bis(methylidene)-2-oxodecahydro-2H-spiro(azuleno(4,5-b)furan-9,2'-oxiran)-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate, C09288, Q27105668 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CCC(C)C3CCC4(CC4)C32)C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | ClC[C@]C=O)O[C@H]CC=C)[C@H][C@@H][C@@H][C@@H]7C=C)C=O)O5)))))[C@][C@H]C5)O))OC3))))))))))O)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C(C)C(O)OC2C2C1CCC21CO1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23ClO7 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC(=C)C1CCC3(CO3)C12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RFRUYYQMUJRBAN-LKUPFZQBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6842105263157895 |
| Logs | -3.002 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.528 |
| Synonyms | acroptilin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C1CCOC1=O, CCl, CO, COC(C)=O, C[C@@]1(C)CO1 |
| Compound Name | Acroptilin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.113 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.113 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.401601800000001 |
| Inchi | InChI=1S/C19H23ClO7/c1-8-4-11(26-17(23)18(3,24)6-20)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14)7-25-19/h10-15,21,24H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19-/m0/s1 |
| Smiles | C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@]3([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)CO3)O)O |
| Nring | 4.0 |
| 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 Acroptilon Repens (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhaponticum Repens (Plant) Rel Props:Reference:ISBN:9788185042114