[2',10',13'-Triacetyloxy-5'-[3-(dimethylamino)-3-phenylpropanoyl]oxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate

Details

• Internal ID: 910849e5-f7c7-4b1a-9287-c37540e1f56a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [2',10',13'-triacetyloxy-5'-[3-(dimethylamino)-3-phenylpropanoyl]oxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
• SMILES (Canonical): CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)N(C)C)C)OC(=O)C6=CN=CC=C6)OC(=O)C
• SMILES (Isomeric): CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)N(C)C)C)OC(=O)C6=CN=CC=C6)OC(=O)C
• InChI: InChI=1S/C43H54N2O11/c1-24-32(52-25(2)46)20-30-36(53-26(3)47)38-42(7,39(56-40(50)29-16-13-19-44-22-29)37(54-27(4)48)35(24)41(30,5)6)18-17-33(43(38)23-51-43)55-34(49)21-31(45(8)9)28-14-11-10-12-15-28/h10-16,19,22,30-33,36-39H,17-18,20-21,23H2,1-9H3
• InChI Key: WECXFEYIUJGNQW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₄N₂O₁₁
• Molecular Weight: 774.90 g/mol
• Exact Mass: 774.37276054 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 5.57
• H-Bond Acceptor: 13
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9502	95.02%
Caco-2	-	0.8318	83.18%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7310	73.10%
OATP2B1 inhibitior	+	0.5623	56.23%
OATP1B1 inhibitior	+	0.8136	81.36%
OATP1B3 inhibitior	+	0.9053	90.53%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.9968	99.68%
P-glycoprotein inhibitior	+	0.8524	85.24%
P-glycoprotein substrate	+	0.6733	67.33%
CYP3A4 substrate	+	0.7269	72.69%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.7911	79.11%
CYP3A4 inhibition	-	0.5217	52.17%
CYP2C9 inhibition	-	0.8975	89.75%
CYP2C19 inhibition	-	0.8964	89.64%
CYP2D6 inhibition	-	0.8706	87.06%
CYP1A2 inhibition	-	0.7664	76.64%
CYP2C8 inhibition	+	0.8272	82.72%
CYP inhibitory promiscuity	-	0.8319	83.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4299	42.99%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9165	91.65%
Skin irritation	-	0.7696	76.96%
Skin corrosion	-	0.9314	93.14%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7284	72.84%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5327	53.27%
skin sensitisation	-	0.8354	83.54%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8296	82.96%
Acute Oral Toxicity (c)	III	0.6160	61.60%
Estrogen receptor binding	+	0.8161	81.61%
Androgen receptor binding	+	0.7158	71.58%
Thyroid receptor binding	+	0.6542	65.42%
Glucocorticoid receptor binding	+	0.8007	80.07%
Aromatase binding	+	0.6359	63.59%
PPAR gamma	+	0.8072	80.72%
Honey bee toxicity	-	0.6278	62.78%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9689	96.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.85%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.18%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.91%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.95%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.21%	98.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.74%	81.11%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	93.72%	94.08%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	93.17%	89.44%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.46%	99.23%
CHEMBL5028	O14672	ADAM10	91.29%	97.50%
CHEMBL202	P00374	Dihydrofolate reductase	89.11%	89.92%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.33%	95.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.31%	95.50%
CHEMBL3524	P56524	Histone deacetylase 4	88.15%	92.97%
CHEMBL2996	Q05655	Protein kinase C delta	88.15%	97.79%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.85%	96.67%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.96%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.81%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.58%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.01%	99.17%
CHEMBL2535	P11166	Glucose transporter	84.85%	98.75%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.74%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.55%	93.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.46%	97.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.44%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.43%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.82%	95.89%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.78%	96.00%
CHEMBL4302	P08183	P-glycoprotein 1	80.95%	92.98%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.82%	89.34%
CHEMBL204	P00734	Thrombin	80.36%	96.01%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	80.10%	95.71%

Plants that contains it

• Prumnopitys andina

Cross-Links

• PubChem: 14446211
• LOTUS: LTS0038114
• wikiData: Q105302905