4beta-Hydroxywithanolide E
PubChem CID: 73621
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| Compound Synonyms | 4beta-Hydroxywithanolide E, 54334-04-2, 4-beta-Hydroxywithanolide E, 4beta-hydroxywithanolide, Withanolide E, 4-beta-hydroxy-, NSC 212509, 4.beta.-Hydroxywithanolide E, CHEMBL502563, NSC212509, (1S,2R,6S,7R,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one, 5,6-Epoxy-4,14,17,20,22-pentahydroxy-1-oxoergosta-2,24-dien-26-oic acid delta-lactone, 5beta,6beta-epoxy-4beta,14,17alpha,20,22R-pentahydroxy-1-oxo-ergosta-2,24-dien-26-oic acid, -lactone, Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-4,14,17,20,22-pentahydroxy-1-oxo-, delta-lactone, (4-beta,5-beta,6-beta,17-alpha,22R)-, 4b-Hydroxywithanolide E, (1S,2R,6S,7R,9R,11R,12R,15S,16S)-15-((1S)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl)-6,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadec-4-en-3-one, 4, A-Hydroxywithanolide E, 4I(2)-Hydroxywithanolide E, CHEBI:176191, DTXSID701314108, BDBM50480318, WITHANOLIDE E, 4-B-HYDROXY-, AKOS040761159, NSC-212509, DA-49763, NCI60_001790, PD124678, 4beta-Hydroxywithanolide E, NSC 212509, Ergosta-2, 5,6-epoxy-4,14,17,20,22-pentahydroxy-1-oxo-, .delta.-lactone, Ergosta-2, 5,6-epoxy-4,14,17,20,22-pentahydroxy-1-oxo-, .delta.-lactone, (4.beta.,5.beta.,6.beta.,17.alpha.,22R)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | CC=CC)C=O)O[C@H]C6)[C@@][C@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O3)))))))))O)))))O)C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | Q72547, n.a. |
| Iupac Name | (1S,2R,6S,7R,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38O8 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPBUGICUKQIKTJ-KABTZXSUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.288 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.017 |
| Synonyms | 4beta-hydroxywithanolide-e |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)OCC1, CC=CC(C)=O, CO, C[C@H]1O[C@@]1(C)C |
| Compound Name | 4beta-Hydroxywithanolide E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 502.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2210448000000014 |
| Inchi | InChI=1S/C28H38O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30,32-34H,8-13H2,1-5H3/t16-,17+,19-,20+,21+,23-,24-,25-,26+,27-,28+/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)O)O)C |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all