Taxinine
PubChem CID: 10054413
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| Compound Synonyms | Taxinine, 3835-52-7, Taxinin, Taxinine, (+)-, o-Cinnamoyltaxicin-ii triacetate [MI], UNII-B7554596HX, B7554596HX, [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate, 2-Propenoic acid, 3-phenyl-, (3S,4aR,5R,6R,11R,12R,12aR)-5,11,12-tris(acetyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-8-oxo-6,10-methanobenzocyclodecen-3-yl ester, (2E)-, Cinnamic acid, 3-ester with 1,3,4,4aalpha,5,6beta,7,11,12,12a-decahydro-3alpha,5alpha,11beta,12alpha-tetrahydroxy-9,12abeta,13,13-tetramethyl-4-methylene-6,10-methanobenzocyclodecen-8(2H)-one triacetate, CINNAMIC ACID, 3-ESTER WITH 1,3,4,4A.ALPHA.,5,6.BETA.,7,11,12,12A-DECAHYDRO-3.ALPHA.,5.ALPHA.,11.BETA.,12.ALPHA.-TETRAHYDROXY-9,12A.BETA.,13,13-TETRAMETHYL-4-METHYLENE-6,10-METHANOBENZOCYCLODECEN-8(2H)-ONE TRIACETATE, ((1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo(9.3.1.03,8)pentadec-11-enyl) (E)-3-phenylprop-2-enoate, CHEMBL309787, HY-N7531, AKOS040762407, O-CINNAMOYLTAXICIN-II TRIACETATE, DA-67957, CS-0132691, NS00093873, Q27274451 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCC(CC(C)CCC4CCCCC4)C(C)C3CC(C1)C2 |
| Np Classifier Class | Taxane diterpenoids |
| Deep Smiles | CC=O)O[C@H][C@@H]C=C)[C@H]CC[C@@]6C)[C@@H]OC=O)C)))[C@@H]C=CC=O)C[C@@H]%14C6C)C)))))C)))OC=O)C))))))))OC=O)/C=C/cccccc6 |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(OC(O)CCC2CCCCC2)CCC2CCC3CC(O)CC(C3)CC21 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H42O9 |
| Scaffold Graph Node Bond Level | C=C1C(OC(=O)C=Cc2ccccc2)CCC2CCC3=CC(=O)CC(C3)CC12 |
| Inchi Key | BAYHEZUZRPMUDM-RZHPVIQDSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | taxinine |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)C(C)=C(C)C, CC(=O)OC, c/C=C/C(=O)OC |
| Compound Name | Taxinine |
| Exact Mass | 606.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 606.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H42O9/c1-19-26(39)18-25-31(41-21(3)36)30-20(2)27(44-28(40)15-14-24-12-10-9-11-13-24)16-17-35(30,8)33(43-23(5)38)32(42-22(4)37)29(19)34(25,6)7/h9-15,25,27,30-33H,2,16-18H2,1,3-8H3/b15-14+/t25-,27-,30-,31+,32+,33-,35+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172361266