Periplogenin
PubChem CID: 10574
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| Compound Synonyms | Periplogenin, 514-39-6, Desoxostrophanthidin, 5-beta-Hydroxydigitoxigenin, 5.beta.-Hydroxydigitoxigenin, UNII-B6808P7IY9, 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, B6808P7IY9, PERIPLOGENIN [MI], 3-beta,5,14-Trihydroxy-5-beta-card-20(22)-enolide, 5-beta-CARD-20(22)-ENOLIDE, 3-beta,5,14-TRIHYDROXY-, Card-20(22)-enolide, 3,5,14-trihydroxy-, (3-beta,5-beta)-, Card-20(22)-enolide, 3,5,14-trihydroxy-, (3.beta.,5.beta.)-, 3.beta.,5.beta.,14.beta.-Trihydroxy-20(22)-cardenolide, 5.beta.-Card-20(22)-enolide, 3.beta.,5,14-trihydroxy-, (3.BETA.,5.BETA.)-3,5,14-TRIHYDROXYCARD-20(22)-ENOLIDE, 3-((3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)-2H-furan-5-one, MFCD01745139, 5beta-Hydroxydigitoxigenin, CHEMBL460768, SCHEMBL1483841, DTXSID50965711, HY-N2414, s9168, AKOS015897157, CCG-268535, AC-34247, DA-56703, FP167441, MS-26510, 3,5,14-Trihydroxycard-20(22)-enolide, 1ST174296, 3,5,14-Trihydroxycard-20(22)-enolide #, CS-0022615, NS00093752, 3beta,5beta,14beta-Trihydroxy-20(22)-cardenolide, 5beta-Card-20(22)-enolide, 3beta,5,14-trihydroxy-, Q27274425, (3beta,5beta)-3,5,14-trihydroxycard-20(22)-enolide, Card-20(22)-enolide, 3,5,14-trihydroxy-, (3beta,5beta)-, Card-20(22)-enolide, 3,5,14-trihydroxy-, (3-beta,5-beta)-(9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O[C@H]CC[C@][C@]C6)O)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H34O5 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QJPCKAJTLHDNCS-FBAXFMHRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8695652173913043 |
| Logs | -3.584 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.928 |
| Synonyms | periplogenin |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO |
| Compound Name | Periplogenin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| 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 | -2.913424000000001 |
| Inchi | InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Erysimum Repandum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Lagenaria Siceraria (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21287437 - 4. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8768321 - 5. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Streptocaulon Juventas (Plant) Rel Props:Source_db:cmaup_ingredients