Santonin
PubChem CID: 221071
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | santonin, alpha-Santonin, 481-06-1, (-)-alpha-Santonin, Semenen, Santoninum, Santoninic anhydride, L-alpha-Santonin, (-)-Santonine, (-)-Santonin, UNII-1VL8J38ERO, NSC 4900, NSC-4900, 1VL8J38ERO, DTXSID7045312, CHEBI:16363, NSC4900, EINECS 207-560-7, MFCD00135865, NSC 41311, (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione, AI3-19471, DTXCID5025312, .alpha.-Santonin, (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione, SANTONIN (MART.), SANTONIN [MART.], 11-Epiisoeusantona-1,4-dienic acid, 6alpha-hydroxy-3-oxo-, gamma-lactone, (3S)-2,3,3a,4,5,5a,8,9bbeta-Octahydro-3,5abeta,9-trimethylnaphtho(1,2-b)furan-2,8-dion, (3S,5aS,9bS)-3a,5,5a,9b-Tetrahydro-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)dione, 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-, C15H14O3, 6alpha-hydroxy-3-oxo-11-epiisoeusantona-1,4-dienic acid gamma-lactone, l-.alpha.-Santonin, (11S)-6alpha-hydroxy-3-oxoeudesma-1,4-dien-12-oic acid gamma-lactone, (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g]benzofuran-2,8-dione, Eudesma-1,4-dien-12-oic acid, 6-alpha-hydroxy-3-oxo-, gamma-lactone, (11S)-, Santonin [JAN], (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)-3A,5,5A,9B-TETRAHYDRO-3,5A,9-TRIMETHYLNAPHTHO(1,2-B)FURAN-2,8(3H,4H)-DIONE, 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, santonins, Santonin-a, NCGC00016461-01, Santonin (TN), (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho(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, Santonin (Standard), SANTONINE, Santonin (JP18), Spectrum_000790, SpecPlus_000318, (-)- alpha -Santonin, Prestwick0_001070, Prestwick1_001070, Prestwick2_001070, Prestwick3_001070, Spectrum2_000699, Spectrum3_001245, Spectrum4_001476, Spectrum5_000151, SANTONINUM [HPUS], SANTONIN [WHO-DD], UPCMLD-DP084, BSPBio_001060, BSPBio_002750, KBioGR_002051, KBioSS_001270, SPECTRUM300542, MLS002154141, Naphtho(1,2-b)furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, (3S-(3alpha,3aalpha,5abeta,9bbeta))-, DivK1c_006414, SPBio_000857, SPBio_002970, alpha-Santonin, (-)-Santonin, BPBio1_001166, CHEMBL259254, MEGxp0_001636, SCHEMBL1133565, .ALPHA.-SANTONIN [MI], UPCMLD-DP084:001, CHEBI:26604, GTPL12448, HY-B1761R, KBio1_001358, KBio2_001270, KBio2_003838, KBio2_006406, KBio3_002250, (-)-alpha-Santonin, >=99%, XJHDMGJURBVLLE-BOCCBSBMSA-N, HMS1571E22, HMS2098E22, HMS2268H12, (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,5a-tetrahydronaphtho[1,2-b]furan-2,8(3H,9bH)-dione, HY-B1761, Tox21_110445, CCG-40021, s3999, AKOS015895177, Tox21_110445_1, FS65157, LMPR0103190001, SDCCGMLS-0066491.P001, (-)-alpha-Santonin, analytical standard, NCGC00161640-01, NCGC00161640-02, NCGC00161640-03, NCGC00263447-01, SMR000112520, AB00376930, CS-0013789, NS00022216, S0521, EN300-34530, C02206, D00154, WLN: T B566 COV LV IHTT&J E1 I1 M1, A827469, AC-907/21098009, AJ-738/21061005, AK-861/20800026, 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, Z359371114, 11-Epiisoeusantona-1, 6.alpha.-hydroxy-3-oxo-, .gamma.-lactone, Eudesma-1, 6.alpha.-hydroxy-3-oxo-, .gamma.-lactone, (11S)-, 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, (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, 1,3,4,4a,7-Hexahydro-1-hydroxy-.alpha., 4a,8-trimethyl-7-oxo-2-naphthaleneacetic acid .gamma.-lactone, 207-560-7, InChI=1/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s, Naphtho[1,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, [3S-(3.alpha.,3a.alpha.,5a.beta.,9b.beta.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CC(C)CC3C2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C[C@@H]C=O)O[C@H][C@H]5CC[C@@]C6=CC)C=O)C=C6)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CC(O)OC3C2C1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a., P04150, O75496, O42275, P81908, Q9Y6L6, Q9NPD5, P01375 |
| Iupac Name | (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CCC3CC(=O)OC3C2=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJHDMGJURBVLLE-BOCCBSBMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -2.846 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.013 |
| Synonyms | alpha-santonin, santonin, α-santonin |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)CC=CC1=O, COC(C)=O |
| Compound Name | Santonin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8097972 |
| Inchi | InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Cina (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Maritima (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16086262 - 5. Outgoing r'ship
FOUND_INto/from Hopea Parviflora (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Nidema Boothii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Scabiosa Atropurpurea (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Seriphidium Brevifolium (Plant) Rel Props:Reference:ISBN:9788172360481 - 9. Outgoing r'ship
FOUND_INto/from Yucca Aloifolia (Plant) Rel Props:Source_db:npass_chem_all