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Classification
Quality
Toxicity & Safety
Receptors

Compound Summary

General Compound Information

α-Santonin (-)-Form; Santonin

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Description

Alpha-santonin is a santonin that is 3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione substituted by methyl groups at positions 3, 5a and 9. It has a role as a plant metabolite. It is a botanical anti-fungal agent and a santonin.

Synonyms

santonin; alpha-Santonin; 481-06-1; (-)-alpha-Santonin; Semenen;

Santoninum;Santoninic anhydride;(-)-Santonine;(-)-Santonin;NSC4900;NSC-4900;1VL8J38ERO;DTXSID7045312;CHEBI:16363;.alpha.-Santonin;(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione;(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione;DTXCID5025312;NSC 4900;a-Santonin;l-.alpha.-Santonin;L-alpha-Santonin;(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g]benzofuran-2,8-dione;Santonin [JAN];naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, (3S,3aS,5aS,9bS)-;(-)-.alpha.-Santonin;Santonin [JAN:NF];SR-01000635568;UNII-1VL8J38ERO;NCGC00016461-01;Santonin (TN);(3S,3AS,5AS,9BS)-3A,5,5A,9B-TETRAHYDRO-3,5A,9-TRIMETHYLNAPHTHO(1,2-B)FURAN-2,8(3H,4H)-DIONE;(3S,3aS,5aS,9bS)-3a,5,5a,9b-Tetrahydro-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)-dione;CAS-481-06-1;Naphtho(1,2-b)furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, (3S,3aS,5aS,9bS)-;()-alpha-Santonin;EINECS 207-560-7;MFCD00135865;NSC 41311;SANTONINE;Santonin (JP17);Spectrum_000790;SpecPlus_000318;AI3-19471;(-)- alpha -Santonin;Prestwick0_001070;Prestwick1_001070;Prestwick2_001070;Prestwick3_001070;Spectrum2_000699;Spectrum3_001245;Spectrum4_001476;Spectrum5_000151;SANTONINUM [HPUS];SANTONIN [MART.];SANTONIN [WHO-DD];UPCMLD-DP084;(3S,5aS,9bS)-3a,5,5a,9b-Tetrahydro-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)dione;BSPBio_001060;BSPBio_002750;KBioGR_002051;KBioSS_001270;SPECTRUM300542;MLS002154141;DivK1c_006414;SPBio_000857;SPBio_002970;alpha-Santonin; (-)-Santonin;BPBio1_001166;CHEMBL259254;MEGxp0_001636;SCHEMBL1133565;.ALPHA.-SANTONIN [MI];UPCMLD-DP084:001;KBio1_001358;KBio2_001270;KBio2_003838;KBio2_006406;KBio3_002250;(-)-alpha-Santonin, >=99%;HMS1571E22;HMS2098E22;HMS2268H12;HY-B1761;ZINC3881689;Tox21_110445;CCG-40021;s3999;11-Epiisoeusantona-1,4-dienic acid, 6alpha-hydroxy-3-oxo-, gamma-lactone;AKOS015895177;Tox21_110445_1;LMPR0103190001;SDCCGMLS-0066491.P001;(3S)-2,3,3a,4,5,5a,8,9bbeta-Octahydro-3,5abeta,9-trimethylnaphtho(1,2-b)furan-2,8-dion;Eudesma-1,4-dien-12-oic acid, 6-alpha-hydroxy-3-oxo-, gamma-lactone, (11S)-(-)-;Naphtho(1,2-b)puran-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-;(-)-alpha-Santonin, analytical standard;NCGC00161640-01;NCGC00161640-02;NCGC00161640-03;NCGC00263447-01;SMR000112520;AB00376930;CS-0013789;S0521;EN300-34530;C02206;D00154;WLN: T B566 COV LV IHTT&J E1 I1 M1;A827469;Q413166;SR-01000635568-1;SR-01000635568-4;SR-01000635568-5;BRD-K58787433-001-05-4;BRD-K58787433-001-08-8;BRD-K58787433-001-12-0;Santonin, European Pharmacopoeia (EP) Reference Standard;11-Epiisoeusantona-1, 6.alpha.-hydroxy-3-oxo-, .gamma.-lactone;3-(6-NITRO-2-OXO-1,3-BENZOXAZOL-3(2H)-YL)PROPANOICACID;Eudesma-1, 6.alpha.-hydroxy-3-oxo-, .gamma.-lactone, (11S)-;(11S)-6alpha-hydroxy-3-oxoeudesma-1,4-dien-12-oic acid gamma-lactone;6alpha-hydroxy-3-oxo-11-epiisoeusantona-1,4-dienic acid gamma-lactone;Eudesma-1, 6.alpha.-hydroxy-3-oxo-, .gamma.-lactone, (11S)-(-)-;Naphtho[1,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-;3a,5,5a,9b-Tetrahydro-3,5a,9-trimethyl-naphtho[1,2-b]puran-2,8(3H,4H)-dione;Eudesma-1,4-dien-12-oic acid, 6-alpha-hydroxy-3-oxo-, gamma-lactone, (11S)-;(3S,3AS,5AS)-3,5A,9-TRIMETHYL-3A,4,5,5A-TETRAHYDRONAPHTHO(1,2-B)FURAN-2,8(3H,9BH)-DIONE;(3S,3aS,5aS,9bS)-2,3,3a,4,5,5a,8,9b-Octahydro-3,5a,9-trimethylnaphtho(1,2-b)furan-2,8-dione;(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione;(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,5a-tetrahydronaphtho[1,2-b]furan-2,8(3H,9bH)-dione;1,3,4,4a,7-Hexahydro-1-hydroxy-.alpha., 4a,8-trimethyl-7-oxo-2-naphthaleneacetic acid .gamma.-lactone;Naphtho[1,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, [3S-(3.alpha.,3a.alpha.,5a.beta.,9b.beta.)]-;

FlavorDB ID

4211

PUBCHEM ID

221071

Molecular Weight

246.3

Molecular Formula

C15H18O3

Openeye Can Smiles

CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C

IUPAC Inchikey

XJHDMGJURBVLLE-BOCCBSBMSA-N

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Similarity

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Compound Classification

Classification (Parent Nodes)

ClassyFire Ontology

Compound Quality

Quality information of this compound is not available!

Compound Toxicity and Food Additive Safety (OFAS)

Toxicity Summary
Link to the Distributed Structure-Searchable Toxicity (DSSTox) Database

Receptors

Receptor	REFERENCE	EC50 [µM]	Effective Concentration [µM]
TAS2R4	details	Activated	Activated
TAS2R10	details	Activated	100.00
TAS2R14	details	9.03	100.00
TAS2R46	details	Activated	100.00

Consensus Spectra

Spectrum Type	Spectrum View	Description	Polarity
Experimental LCMS	view	LCMS_Positive	positive
Experimental LCMS	view	LCMS_Negative	negative