TaxineB

Details

• Internal ID: 117a8dc6-520a-49b7-a193-2b5b0874dabc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [(1R,2S,3R,5S,8R,9R,10R)-10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3S)-3-(dimethylamino)-3-phenylpropanoate
• SMILES (Canonical): CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)(CC1=O)O)O)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)O)OC(=O)C
• SMILES (Isomeric): CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@](C2(C)C)(CC1=O)O)O)OC(=O)C[C@@H](C4=CC=CC=C4)N(C)C)C)O)OC(=O)C
• InChI: InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(38)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(39)28(41-20(3)35)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3/t22-,24-,27-,28+,29-,30-,32+,33-/m0/s1
• InChI Key: XMZFIBDTPOUHMW-WUZHRMKGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₅NO₈
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.31451739 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 1.70

Synonyms

• TaxineB
• 1361-51-9

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
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	98.58%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	98.53%	90.17%
CHEMBL2581	P07339	Cathepsin D	97.24%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.08%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.08%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.26%	94.08%
CHEMBL5028	O14672	ADAM10	89.81%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	88.10%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.56%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.32%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	86.17%	98.10%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.76%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.93%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.59%	94.45%
CHEMBL3524	P56524	Histone deacetylase 4	81.53%	92.97%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.20%	96.67%
CHEMBL4040	P28482	MAP kinase ERK2	80.65%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.52%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.40%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.08%	96.47%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.06%	94.97%

Plants that contains it

• Taxus baccata

Cross-Links

• PubChem: 145710251
• LOTUS: LTS0198349
• wikiData: Q104390213