Taxcultine

Details

• Internal ID: d830d1da-6de2-4035-a13f-d4a7e4dff4cd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(butanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES (Canonical): CCCC(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
• SMILES (Isomeric): CCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
• InChI: InChI=1S/C44H53NO14/c1-8-15-31(49)45-33(26-16-11-9-12-17-26)34(50)40(53)57-28-21-44(54)38(58-39(52)27-18-13-10-14-19-27)36-42(7,29(48)20-30-43(36,22-55-30)59-25(4)47)37(51)35(56-24(3)46)32(23(28)2)41(44,5)6/h9-14,16-19,28-30,33-36,38,48,50,54H,8,15,20-22H2,1-7H3,(H,45,49)/t28-,29-,30+,33-,34+,35+,36-,38-,42+,43-,44+/m0/s1
• InChI Key: SXPIMOCRRJUHJY-MNLIZOKASA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₃NO₁₄
• Molecular Weight: 819.90 g/mol
• Exact Mass: 819.34660536 g/mol
• Topological Polar Surface Area (TPSA): 221.00 Ų
• XlogP: 1.70

Synonyms

• 153415-46-4
• Taxol D
• [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(butanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• Benzenepropanoic acid, alpha-hydroxy-beta-((1-oxobutyl)amino)-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha(al
• TAXCULTIN
• CHEMBL77236
• DTXSID80165323
• C44H53NO14
• AKOS040762401
• C44-H53-N-O14

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
CHEMBL221	P23219	Cyclooxygenase-1	99.96%	90.17%
CHEMBL2581	P07339	Cathepsin D	99.57%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.08%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.72%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.87%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.50%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.41%	99.23%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	92.89%	87.67%
CHEMBL2535	P11166	Glucose transporter	92.71%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.64%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.10%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.57%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.56%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.28%	95.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.26%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	90.20%	97.79%
CHEMBL1951	P21397	Monoamine oxidase A	89.58%	91.49%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.48%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	89.39%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.53%	96.00%
CHEMBL5028	O14672	ADAM10	88.40%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.83%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.63%	82.69%
CHEMBL4302	P08183	P-glycoprotein 1	86.59%	92.98%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.24%	92.67%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.67%	83.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.91%	92.62%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.65%	81.11%
CHEMBL4267	P37173	TGF-beta receptor type II	82.64%	88.18%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.24%	97.14%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.03%	94.62%

Plants that contains it

• Taxus baccata
• Taxus canadensis
• Taxus cuspidata

Cross-Links

• PubChem: 3081898
• NPASS: NPC206211
• ChEMBL: CHEMBL77236
• LOTUS: LTS0031851
• wikiData: Q83034470