[(1R,2S,3S,4aR,6aR,7S,11aS,11bS)-1,3-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate
PubChem CID: 101937720
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CC3CCC4CCCCC4C3CC2C1 |
| Np Classifier Class | Cassane diterpenoids |
| Deep Smiles | CC=O)O[C@H][C@@H]OC=O)C)))[C@@H]OC=O)C)))C[C@][C@@]6C)[C@H]Ccoccc5[C@@][C@@H]9CC%13)))C)O))))))))))O))C)C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CC3CCOC3CC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,3S,4aR,6aR,7S,11aS,11bS)-1,3-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H36O9 |
| Scaffold Graph Node Bond Level | c1cc2c(o1)CC1C(CCC3CCCCC31)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPGQCKFUTIWGSN-PQUAZHNMSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7307692307692307 |
| Logs | -4.095 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.376 |
| Synonyms | caesalpin-f |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO, coc |
| Compound Name | [(1R,2S,3S,4aR,6aR,7S,11aS,11bS)-1,3-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 492.6 |
| 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 | -3.914017285714288 |
| Inchi | InChI=1S/C26H36O9/c1-13(27)33-20-21(34-14(2)28)23(4,5)26(31)10-8-16-18(24(26,6)22(20)35-15(3)29)12-19-17(9-11-32-19)25(16,7)30/h9,11,16,18,20-22,30-31H,8,10,12H2,1-7H3/t16-,18+,20+,21-,22+,24+,25+,26-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([C@@]2([C@H]3CC4=C(C=CO4)[C@@]([C@@H]3CC[C@]2(C([C@@H]1OC(=O)C)(C)C)O)(C)O)C)OC(=O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Bonduc (Plant) Rel Props:Reference:ISBN:9788172363178 - 2. Outgoing r'ship
FOUND_INto/from Eria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Froggattii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pistacia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all