Longikaurin E
PubChem CID: 56673383
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| Compound Synonyms | Longikaurin E, (-)-Longikaurin E, 77949-42-9, Kaur-16-en-15-one, 11-(acetyloxy)-7,20-epoxy-6,7-dihydroxy-, (6beta,7alpha,11alpha)-, [(1S,2S,3R,5S,8S,9S,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate, ((1S,2S,3R,5S,8S,9S,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-3-yl) acetate, CHEMBL1802177, HY-N3371, AKOS040744705, CS-0024023, (6,7,11)-11-(Acetyloxy)-7,20-epoxy-6,7-dihydroxykaur-16-en-15-one, (-)-Longikaurin E |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC3C45CCCCC4CC(CC5)C3(C2)C1C |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids |
| Deep Smiles | CC=O)O[C@@H]C[C@@H]C[C@][C@@H]6[C@]CCCC[C@H]6[C@@H][C@]%10OC%10))O))O)))C)C)))))))C=O)C5=C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C2CCC3C45CCCCC4CC(OC5)C3(C2)C1O |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,3R,5S,8S,9S,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H30O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)C23CC1CCC2C12CCCCC1CC3OC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VLCMAXYGZMNIMT-HFMLIDFKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.808 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.418 |
| Synonyms | longikaurin e |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(C)=O, CC(=O)OC, CO, CO[C@](C)(C)O |
| Compound Name | Longikaurin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| 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 | -3.2692512000000007 |
| Inchi | InChI=1S/C22H30O6/c1-11-13-8-14(28-12(2)23)15-20-7-5-6-19(3,4)16(20)18(25)22(26,27-10-20)21(15,9-13)17(11)24/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14-,15+,16-,18+,20-,21+,22-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@]45CCCC([C@H]4[C@@H]([C@]3(OC5)O)O)(C)C)C(=O)C2=C |
| Nring | 6.0 |
| 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 Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Isodon Ternifolius (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Rabdosia Longituba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all