Taxinine

Details

• Internal ID: 9419f2e3-9a5b-4769-8d44-c4bf6c8ff9d2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• 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
• SMILES (Canonical): CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)CC1=O)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): 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
• 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
• InChI Key: BAYHEZUZRPMUDM-RZHPVIQDSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₂O₉
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.28288291 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: 4.50

Synonyms

• Taxinin
• 3835-52-7
• Taxinine, (+)-
• o-Cinnamoyltaxicin-ii triacetate [MI]
• 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)-
• UNII-B7554596HX
• CHEMBL309787
• HY-N7531
• AKOS040762407
• 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
• CS-0132691
• Q27274451
• 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

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.94%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.61%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	96.39%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.13%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	94.17%	83.82%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.73%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.68%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.95%	95.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.81%	93.99%
CHEMBL5028	O14672	ADAM10	90.41%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.26%	93.00%
CHEMBL2581	P07339	Cathepsin D	89.10%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.06%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.65%	94.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.16%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.00%	96.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.54%	94.75%
CHEMBL2039	P27338	Monoamine oxidase B	81.89%	92.51%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.65%	94.45%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.76%	97.33%

Plants that contains it

• Taxus baccata
• Taxus canadensis
• Taxus cuspidata
• Taxus mairei

Cross-Links

• PubChem: 10054413
• LOTUS: LTS0081714
• wikiData: Q27274451