Enoxolone
PubChem CID: 10114
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| Compound Synonyms | enoxolone, 471-53-4, Glycyrrhetic acid, GLYCYRRHETINIC ACID, Uralenic acid, 18-beta-Glycyrrhetinic acid, 18beta-Glycyrrhetinic acid, Rhetinic Acid, Glycyrrhetin, Enoxolona, Biosone, alpha-Glycyrrhetinic acid, 18, A-Glycyrrhetinic acid, Enoxolonum, Arthrodont, Jintan, 3beta-Hydroxy-11-oxoolean-12-en-30-oic acid, 18-beta-Glycyrrhetic acid, 18 beta-Glycyrrhetintic Acid, CCRIS 3962, 18beta-Glycyrrhetic acid, EINECS 207-444-6, UNII-P540XA09DR, MFCD00003706, NSC 35347, NSC-35347, Glycyrrhetinate, 3-Glycyrrhetinic acid, BRN 2229654, P540XA09DR, DTXSID9020669, CHEBI:30853, 3-beta-Hydroxy-11-oxoolean-12-en-30-oic acid, Glycyrrhetinic acid [JAN], beta-Glycyrrhetinic acid, DTXCID50669, MLS000028748, CHEMBL230006, Enoxolone (INN), 4-10-00-03775 (Beilstein Handbook Reference), Olean-12-en-30-oic acid, 3beta-hydroxy-11-oxo-, Olean-12-en-30-oic acid, 3-beta-hydroxy-11-oxo-, (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid, NCGC00017244-03, (3beta,20beta)-3-Hydroxy-11-oxo-olean-12-en-29-oic acid, Glyciram, SMR000058239, ENOXOLONE [INN], ENOXOLONE (MART.), ENOXOLONE [MART.], Glycyrrhetinic acid (JAN), ENOXOLONE (EP IMPURITY), ENOXOLONE [EP IMPURITY], ENOXOLONE (EP MONOGRAPH), ENOXOLONE [EP MONOGRAPH], (3beta,5beta,14beta)-3-Hydroxy-11-Oxoolean-12-En-29-Oic Acid, 3beta-Hydroxy-11-oxo-18beta,20beta-olean-12-en-29-oic acid, Enoxolonum [INN-Latin], Enoxolona [INN-Spanish], Acid, Rhetinic, Acid, Uralenic, GlycyrrhetinicAcid, 1449-05-4, Acid, Glycyrrhetic, Enoxolone [INN:BAN:DCF], CAS-471-53-4, 18b-Glycyrrhetinic acid, Acid, Glycyrrhetinic, Olean-12-en-29-oic acid, 3-hydroxy-11-oxo-, (3beta,20beta)-, SR-01000721867, (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid, Enoloxone, Hidermart, Enoxolone (Glycyrrhetinic acid), NSC-35350, 18, A-Glycyrrhetinic acid (Standard), Hidermart (TN), NCGC00181115-01, CBW, 18-Glycyrrhetinic acid, ENOXOLONE [MI], Enoxolone (Glycyrrhetin), Opera_ID_1048, ENOXOLONE [WHO-DD], SCHEMBL18540, MLS001146949, MLS002207101, Enoxolone, Glycyrrhetinic acid, (3beta)-3-hydroxy-11-oxoolean-12-en-30-oic acid, 18 beta -Glycyrrhetinic Acid, BX-1, GTPL11264, HY-N0180R, D03AX10, STX-352, CHEBI: 30853, MPDGHEJMBKOTSU-YKLVYJNSSA-N, 18beta-Glycyrrhetinic acid, 97%, HMS2233P23, HY-N0180, Tox21_110804, Tox21_112726, Tox21_200799, BDBM50233538, s2296, AKOS015960428, AKOS016036757, HMDB: 0011628, AC-1925, AC-8906, CCG-208506, CS-W020624, DB13089, FG09301, GM-1658, KS-1262, LMPR0106150014, Enoxolone 100 microg/mL in Acetonitrile, Glycyrrhetin, 18beta Glycyrrhetinic acid, NCGC00017244-04, NCGC00017244-06, NCGC00017244-16, NCGC00017244-20, NCGC00142473-03, NCGC00258353-01, (5S,8S,15S,18S,1R,2R,10R,14R,20R)-18-hydroxy-1,2,5,8,15,19,19-heptamethyl-13-o xopentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-11-ene-8-carboxylic acid, 107420-91-7, 1ST40366, G0149, NS00000590, 3beta-hydroxy-11-oxoolean-12-en-29-oic acid, C02283, D00156, S00284, Enoxolone (synonym: 18ss--Glycyrrhetinic acid), 18beta-Glycyrrhetinic acid, purum, >=97.0% (T), Q5948038, SR-01000721867-3, SR-01000721867-4, SR-01000721867-5, SR-01000721867-6, BRD-K96137854-001-17-1, (3beta,20beta)-3-Hydroxy-11-oxoolean-12-en-29-oic acid, 3ss-Hydroxy-11-oxo-18ss,20ss-olean-12-en-29-oic acid, Enoxolone, European Pharmacopoeia (EP) Reference Standard, 3-b-Hydroxy-11-oxo-18b,20b-olean-12-en-29-oic acid, Enoxolone, (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylicacid, 15301-63-0, 207-444-6, Enoxolone, 18beta-Glycyrrhetinic acid, 3?-Hydroxy-11-oxo-18?,20?-olean-12-en-29-oic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O=CC=C[C@@H]C[C@]C)CC[C@]6C)CC[C@]%10[C@][C@H]%14[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C)))))))C=O)O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Description | Aglycone from licorice (Glycyrrhiza glabra) Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavoring and it masks the bitter taste of drugs like aloe and quinine. Glycyrrhetic acid is found in tea and herbs and spices. |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a., P28845, P50172, P00489, P14061, P37059, P18031, P17706, P80365, P16232, P50233, Q03164, P02545, P25779, P10636, Q9F4F7, O97447, P08684, Q06124, P29350, P35236, P24723, Q9UBT6, P08659, P25094, P05177, O75496, O60218, P15121, O42275, P81908, Q9NUW8, Q9NPD5, Q9Y6L6, P53350, P27695, P23141, O00748, Q13526, P00690, P04798, Q16678, Q9CPU0, Q9H6Z9, P09917, O15296, P05979, P35354, P0DTD1, P05804, P06760, Q16236, P04792, Q03181, P05412 |
| Iupac Name | (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT1137, NPT1138, NPT483, NPT51, NPT109, NPT206, NPT205, NPT178, NPT1270, NPT41, NPT72, NPT73, NPT166, NPT203, NPT570 |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O4 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPDGHEJMBKOTSU-YKLVYJNSSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.596 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 4.43 |
| Synonyms | &alpha, -Glycyrrhetinic acid, 18-beta-Glycyrrhetic acid, 18&beta, -Glycyrrhetic acid, 18&beta, -Glycyrrhetinic acid, 18&beta, -Glycyrrhtinic acid, 18b-Glycyrrhetic acid, 18b-Glycyrrhetinic acid, 18b-Glycyrrhtinic acid, 18beta-Glycyrrhetic acid, 18beta-Glycyrrhetinic acid, 3-Glycyrrhetinic acid, 3-Hydroxy-11-oxoolean-12-en-29-Oate, 3-Hydroxy-11-oxoolean-12-en-29-Oic acid, 3-Hydroxy-11-oxoolean-12-en-29-Oic acid (acd/name 4.0), 3b-Hydroxy-11-oxo-olean-12-en-30-Oate, 3b-Hydroxy-11-oxo-olean-12-en-30-Oic acid, 3b-Hydroxy-11-oxoolean-12-en-30-Oate, 3b-Hydroxy-11-oxoolean-12-en-30-Oic acid, 3beta-Hydroxy-11-oxo-18beta,20beta-olean-12-en-29-oic acid, a-Glycyrrhetinic acid, alpha-Glycyrrhetinic acid, b-Glycyrrhetic acid, beta-Glycyrrhetic acid, Biogastrone acid, Biosone, Enoxolone, Glycyrrhetic acid, Glycyrrhetin, Glycyrrhetinate, Glycyrrhetinic acid, Glycyrrhitinic acid, Rhetinic acid, Uralenic acid, glycyrrhetic acid, glycyrrhetinic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(C)=CC(C)=O, CO |
| Compound Name | Enoxolone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.151002800000002 |
| Inchi | InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| 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 - 4. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all