delta-Caesalpin
PubChem CID: 21679156
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| Compound Synonyms | delta-Caesalpin, 7716-14-5, (1S,4aR,5S,6R,6aS,7S,11aS,11bS)-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1,4a,5,6,7-pentol, AKOS040761602, (1S)-1,2,3,4,4a,5,6,6aalpha,7,11,11abeta,11b-Dodecahydro-4,4,7,11balpha-tetramethylphenanthro[3,2-b]furan-1,4abeta,5beta,6alpha,7alpha-pentol, CS-0159203 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CC3CCC4CCCCC4C3CC2C1 |
| Np Classifier Class | Cassane diterpenoids |
| Deep Smiles | O[C@@H][C@@H][C@H]Ccc[C@@]6C)O))cco5))))))[C@@][C@][C@H]6O))O)CC)C)CC[C@@H]6O))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CC3CCOC3CC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4aR,5S,6R,6aS,7S,11aS,11bS)-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1,4a,5,6,7-pentol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O6 |
| Scaffold Graph Node Bond Level | c1cc2c(o1)CC1C(CCC3CCCCC31)C2 |
| Inchi Key | UEXXTJMWLNVGOF-UNZQKMDISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | δ-caesalpin |
| Esol Class | Soluble |
| Functional Groups | CO, coc |
| Compound Name | delta-Caesalpin |
| Exact Mass | 366.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| 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 |
| Inchi | InChI=1S/C20H30O6/c1-17(2)7-5-13(21)18(3)11-9-12-10(6-8-26-12)19(4,24)14(11)15(22)16(23)20(17,18)25/h6,8,11,13-16,21-25H,5,7,9H2,1-4H3/t11-,13-,14-,15+,16-,18-,19+,20+/m0/s1 |
| Smiles | C[C@]12[C@H](CCC([C@@]1([C@H]([C@@H]([C@@H]3[C@@H]2CC4=C([C@@]3(C)O)C=CO4)O)O)O)(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Bonduc (Plant) Rel Props:Reference:ISBN:9770972795006