Rabdocoetsin B
PubChem CID: 10452999
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| Compound Synonyms | Rabdocoetsin B, [(1R,2S,5S,8R,9S,11R,15S,18R)-9,18-Dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate, Rabd-B cpd, ((1R,2S,5S,8R,9S,11R,15S,18R)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-15-yl) acetate, CHEMBL460653 |
|---|---|
| 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]CCC[C@@H][C@@]6CO[C@@]C6)[C@][C@H]6CC[C@H][C@H]6O))C=C)C7=O))))))))O))))))C)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 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,2S,5S,8R,9S,11R,15S,18R)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H30O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)C23CC1CCC2C12CCCCC1CC3OC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IPFIJWWAKZBETI-GLMHFDSUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.21 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.955 |
| Synonyms | rabdocoetsin b(ent-1β-acetoxy-7α,14α-dihydroxy-7β,20-epoxykaur-16-en-15-one) or 6-deoxylasiokaurin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(C)=O, CC(=O)OC, CO, CO[C@@](C)(C)O |
| Compound Name | Rabdocoetsin B |
| Prediction Hob Swissadme | 1.0 |
| 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 | -3.1558512000000003 |
| Inchi | InChI=1S/C22H30O6/c1-11-13-5-6-14-20-10-27-21(26,22(14,17(11)24)18(13)25)9-15(20)19(3,4)8-7-16(20)28-12(2)23/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14-,15+,16-,18+,20-,21-,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@@](C2)([C@]45[C@H]3CC[C@H]([C@H]4O)C(=C)C5=O)O)(C)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 Coetsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Isodon Enanderianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Reference:ISBN:9788172362461 - 4. Outgoing r'ship
FOUND_INto/from Isodon Megathyrsus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all