Taxusin
PubChem CID: 167825
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| Compound Synonyms | Taxusin, 19605-80-2, (+)-taxusin, VHS5792RP7, UNII-VHS5792RP7, CHEBI:63664, taxa-4(20),11-diene-5alpha,9alpha,10beta,13alpha-tetrayl tetraacetate, [(1R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate, 6,10-Methanobenzocyclodecene-3,8,11,12-tetrol, 1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-, tetraacetate, (4aS-(4aalpha,6alpha,9beta,12abeta))-, (5alpha,9alpha,10beta,13alpha)-taxa-4(20),11-diene-5,9,10,13-tetrayl tetraacetate, Taxusin, (+)-, MLS000728577, CHEMBL368741, SCHEMBL6017679, DTXSID90941377, HMS2214M17, AKOS040763669, NCGC00247553-01, SMR000445558, TS-10160, NS00093871, C20152, Q15427894, TAXA-4(20),11-DIENE-5.ALPHA.,9.ALPHA.,10.BETA.,13.ALPHA.-TETROL, TETRAACETATE, (1R,3R,5S,8R,9R,10R,13S)-5,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0(3),?]pentadec-11-en-13-yl acetate, (3beta,5beta,8alpha,9beta,10alpha,13beta)-5,10,13-tris(acetyloxy)taxa-4(20),11-dien-9-yl acetate, (3S,4aR,6R,8S,11R,12R,12aR)-9,12a,13,13-Tetramethyl-4-methylidene-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-6,10-methanobenzo[10]annulene-3,8,11,12-tetrayl tetraacetate, 6,10-METHANOBENZOCYCLODECENE-3,8,11,12-TETROL, 1,2,3,4,4A,5,6,7,8,11,12,12A-DODECAHYDRO-9,12A,13,13-TETRAMETHYL-4-METHYLENE-, 3,8,11,12-TETRAACETATE, (3S,4AR,6R,8S,11R,12R,12AR)-, 6,10-METHANOBENZOCYCLODECENE-3,8,11,12-TETROL, 1,2,3,4,4A,5,6,7,8,11,12,12A-DODECAHYDRO-9,12A,13,13-TETRAMETHYL-4-METHYLENE-, TETRAACETATE, (3S,4AR,6R,8S,11R,12R,12AR)-, 6,10-METHANOBENZOCYCLODECENE-3,8,11,12-TETROL, 1,2,3,4,4A,5,6,7,8,11,12,12A-DODECAHYDRO-9,12A,13,13-TETRAMETHYL-4-METHYLENE-, TETRAACETATE, (3S-(3.ALPHA.,4A.ALPHA.,6.BETA.,8.ALPHA.,11.BETA.,12.ALPHA.,12A.BETA.))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCC3CCCC(C3)CC12 |
| Np Classifier Class | Taxane diterpenoids |
| Deep Smiles | CC=O)O[C@H]CC[C@@][C@@H]C6=C))C[C@@H]C[C@@H]C=C[C@H][C@@H]%10OC=O)C))))OC=O)C))))C6C)C)))C))OC=O)C))))))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCC3CCCC(C3)CC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H40O8 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCC3=CCCC(C3)CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKJSIVQEPKBFTJ-HUWILPJBSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.198 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.92 |
| Synonyms | taxusin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=C(C)C |
| Compound Name | Taxusin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 504.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.444044000000002 |
| Inchi | InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all