17-Hydroxyjolkinolide A
PubChem CID: 6712606
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| Compound Synonyms | 17-hydroxyjolkinolide A, CHEBI:69826, (1S,3R,10S,11R,16R)-5-(hydroxymethyl)-11,15,15-trimethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one, (1S,3R,10S,11R,16R)-5-(hydroxymethyl)-11,15,15-trimethyl-2,7-dioxapentacyclo(8.8.0.01,3.04,8.011,16)octadeca-4,8-dien-6-one, NCI60_035895, CHEMBL1988221, HY-N12428, NSC700086, NSC-700086, CS-0906566, Q27138167 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3C4CCCCC4CCC34CC4C2C1 |
| Np Classifier Class | Furanoabietane diterpenoids |
| Deep Smiles | OCC=CC=C[C@@H][C@][C@@H]6O3))CC[C@H][C@@]6C)CCCC6C)C))))))))))))OC5=O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1CC2C(CC3C4CCCCC4CCC34OC24)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| 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-(hydroxymethyl)-11,15,15-trimethyl-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 | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O4 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(=CC3C4CCCCC4CCC34OC24)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DIJWCRKTZVUBDY-PHJMNMFVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -4.387 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.319 |
| Synonyms | caudicifolin |
| Esol Class | Soluble |
| Functional Groups | CC1=C2C(=CC[C@]3(C)O[C@H]23)OC1=O, CO |
| Compound Name | 17-Hydroxyjolkinolide A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| 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 | -3.8197288000000005 |
| Inchi | InChI=1S/C20H26O4/c1-18(2)6-4-7-19(3)13(18)5-8-20-14(19)9-12-15(16(20)24-20)11(10-21)17(22)23-12/h9,13-14,16,21H,4-8,10H2,1-3H3/t13-,14+,16-,19-,20+/m1/s1 |
| Smiles | C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2C=C5C(=C(C(=O)O5)CO)[C@H]3O4)(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 Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Caducifolia (Plant) Rel Props:Reference:ISBN:9788172362300 - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Fusiformis (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042138 - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all