Glyuranolide
PubChem CID: 195396
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| Compound Synonyms | Glyuranolide, 123914-44-3, Methyl (1R,2R,5R,6R,9R,11S,14S,15R,19S,21R)-11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-5-carboxylate, 3,22-Dihydroxy-11-oxo-delta(12)-oleanene-27-alpha-methoxycarbonyl-29-oic acid, DTXSID60924637, CHEBI:183527, Methyl 3-hydroxy-11,29-dioxo-22,29-epoxyolean-12-en-27-oate, Olean-12-ene-27,29-dioic acid, 3,22-dihydroxy-11-oxo-, gamma-lactone, methyl ester, (3beta,20alpha,22alpha)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC1CC1C2CCC2C1CC(C)C1C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | COC=O)[C@@]CC[C@@][C@H]C6=CC=O)[C@H][C@@]%10C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C[C@@]C[C@H]6OC5=O)))))C))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CC4CC(OC4O)C3CCC2C2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1R,2R,5R,6R,9R,11S,14S,15R,19S,21R)-11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-5-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H44O6 |
| Scaffold Graph Node Bond Level | O=C1OC2CC1CC1C3=CC(=O)C4C5CCCCC5CCC4C3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKDSBDQLSLPNOQ-YDJDNKAXSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8387096774193549 |
| Logs | -4.878 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.156 |
| Synonyms | glyuranolide |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC(C)=O, CO, COC(C)=O |
| Compound Name | Glyuranolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 512.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.866559400000003 |
| Inchi | InChI=1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,27+,28+,29-,30+,31+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C(=O)OC)C)(C)C)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all