| 2D Structure | |
| CID | 5318517 |
| Target | AKT1 , AR , HLA , IFNB1 , Mapk1 , Mapk11 , Mapk12 , Mapk13 , Mapk14 , Mapk3 , NR1H4 , NSD2 , RELA , S - surface glycoprotein (Severe acute respiratory syndrome coronavirus 2) , STK33 , TDP1 , Thrb |
| IUPAC Name | (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one |
| InChI | InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 |
| InChI Key | BOJKULTULYSRAS-OTESTREVSA-N |
| Canonical SMILES | CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O |
| Isomeric SMILES | C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO)O |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.4 |
| synonyms | ['Andrographolide', '5508-58-7', 'CHEBI:65408', 'HMPL004', 'UNII-410105JHGR', 'DTXSID3045980', '410105JHGR', 'EINECS 226-852-5', 'NSC 383468', 'NSC-383468', 'DTXCID1025980', '3alpha,14,15,18-tetrahydroxy-5b,9bH,10a-labda-8(20),12-dien-16-oic acid gamma-Lactone', '(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one', '3-(2-(Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenenaphthyl)ethylidene)dihydro-4-hydroxyfuran-2(3H)-one', '(1R-(1-alpha(E(S)),4abeta,5alpha,6alpha,8aalpha))-3-(2-(decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)dihydro-4-hydroxy-2(3H)-furanone', 'ANDROGRAPHOLIDE (USP-RS)', 'ANDROGRAPHOLIDE [USP-RS]', '(3E,4S)-3-(2-((1R,4AS,5R,6R,8AS)-DECAHYDRO-6-HYDROXY-5-(HYDROXYMETHYL)-5,8A-DIMETHYL-2-METHYLENE-1-NAPHTHALENYL)ETHYLIDENE)DIHYDRO-4-HYDROXY-2(3H)-FURANONE', '(3E,4S)-4-hydroxy-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethylidene}dihydrofuran-2(3H)-one', '2(3H)-FURANONE, 3-(2-((1R,4AS,5R,6R,8AS)-DECAHYDRO-6-HYDROXY-5-(HYDROXYMETHYL)-5,8A-DIMETHYL-2-METHYLENE-1-NAPHTHALENYL)ETHYLIDENE)DIHYDRO-4-HYDROXY-, (3E,4S)-', '2(3H)-Furanone, 3-(2-(decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)dihydro-4-hydroxy-, (1R-(1-alpha(E(S*)),4a-beta,5-alpha,6-alpha,8a-alpha))-', '2(3H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-, (3E,4S)-', '(3E,4S)-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene)-4-hydroxyoxolan-2-one', '(3E,4S)-4-hydroxy-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl)ethylidene)dihydrofuran-2(3H)-one', 'ANDROGRAPHOLIDE (CONSTITUENT OF ANDROGRAPHIS)', '(1R-(1-alpha(E(S)),4a-beta,5alpha,6alpha,8a-alpha))-3-(2-(decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)dihydro-4-hydroxy-2(3H)-furanone', '226-852-5', '3alpha,14,15,18-TETRAHYDROXY-5beta,9betaH,10alpha-LABDA-8(20),12-DIEN-16-OIC ACID gamma-LACTONE', '(S,E)-4-Hydroxy-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethylidene)dihydrofuran-2(3H)-one', 'Andro', '(3E,4S)-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one', 'HMPL-004', 'NSC383468', 'NCGC00095597-01', '869807-57-8', 'MFCD07778082', 'Andrographiside aglycon', 'Andrographolide, 98%', 'Andrographolide (Standard)', 'ANDROGRAPHOLIDE [MI]', 'BIDD:ER0530', 'CHEMBL186141', 'GTPL9675', 'MEGxp0_000978', 'ANDROGRAPHOLIDE [WHO-DD]', 'SCHEMBL12056309', 'ACon1_002113', 'HY-N0191R', 'Andrographolide, analytical standard', 'HY-N0191', 'Tox21_111508', 'BDBM50084419', 'AKOS015920075', 'CCG-208428', 'CS-3334', 'DB05767', 'FA17902', 'NCGC00179817-01', 'NCGC00179817-02', 'AS-13637', 'CAS-5508-58-7', 'A2459', 'NS00018311', 'C20214', 'Q4759444', 'BRD-K89282837-001-01-0', 'ANDROGRAPHOLIDE (CONSTITUENT OF ANDROGRAPHIS) [DSC]', 'Andrographolide, United States Pharmacopeia (USP) Reference Standard', '(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one', '3.ALPHA.,14,15,18-TETRAHYDROXY-5.BETA.,9.BETA.H,10.ALPHA.-LABDA-8(20),12-DIEN-16-OIC ACID .GAMMA.-LACTONE'] |
From Pubchem