Jolkinolide A
PubChem CID: 161953
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| Compound Synonyms | Jolkinolide A, 37905-07-0, CHEBI:69825, (1S,3R,10S,11R,16R)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one, (1S,3R,10S,11S,16R)-5,11,15,15-Tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one, NCI60_035894, CHEMBL1982058, DTXSID10958922, NSC700085, AKOS040761929, FS-8043, NSC-700085, DA-74677, HY-119767, CS-0077957, Q27138166, 8,14:12,16-Diepoxyabieta-11,13(15)-dien-16-one, 1H-Oxireno(1,10a)phenanthro(3,2-b)furan-9(7aH)-one, 2,3,4,4a,5,6,11a,11b-octahydro-4,4,8,11b-tetramethyl-, (4aR-(4aalpha,6aS*,7abeta,11aalpha,11bbeta))-, 1H-Oxireno[1,2-b]furan-9(7aH)-one, 2,3,4,4a ,5,6,11a,11b-octahydro-4,4,8,11b-tetramethyl-, [4aR-(4a.alpha.,6aS*,7a.beta.,11a.alpha.11b.alpha.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3C4CCCCC4CCC34CC4C2C1 |
| Np Classifier Class | Furanoabietane diterpenoids |
| Deep Smiles | O=COC=C[C@@H][C@][C@@H]C6=C9C)))O3))CC[C@H][C@@]6C)CCCC6C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1CC2C(CC3C4CCCCC4CCC34OC24)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 685.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,3R,10S,11R,16R)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H26O3 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(=CC3C4CCCCC4CCC34OC24)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYXDHOVYZKWSRM-PHJMNMFVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.75 |
| Logs | -5.128 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.634 |
| Synonyms | jolkinolide a |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C2C(=CC[C@]3(C)O[C@H]23)OC1=O |
| Compound Name | Jolkinolide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.227535 |
| Inchi | InChI=1S/C20H26O3/c1-11-15-12(22-17(11)21)10-14-19(4)8-5-7-18(2,3)13(19)6-9-20(14)16(15)23-20/h10,13-14,16H,5-9H2,1-4H3/t13-,14+,16-,19-,20+/m1/s1 |
| Smiles | CC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4C=C2OC1=O)(CCCC5(C)C)C |
| Nring | 5.0 |
| 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 Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Neriifolia (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145