[5,8,11,16-Tetraacetyloxy-2-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate

Details

• Internal ID: fed89fb7-d130-4114-8585-38663504b63d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [5,8,11,16-tetraacetyloxy-2-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate
• SMILES (Canonical): CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C
• SMILES (Isomeric): CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C
• InChI: InChI=1S/C42H48O14/c1-22-29(51-23(2)43)20-41(39(6,7)49)32(22)33(53-25(4)45)35(54-37(47)27-15-11-9-12-16-27)40(8)30(52-24(3)44)19-31-42(21-50-31,56-26(5)46)34(40)36(41)55-38(48)28-17-13-10-14-18-28/h9-18,29-31,33-36,49H,19-21H2,1-8H3
• InChI Key: SUNYQYVMLQVSAM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₈O₁₄
• Molecular Weight: 776.80 g/mol
• Exact Mass: 776.30440620 g/mol
• Topological Polar Surface Area (TPSA): 187.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.45
• H-Bond Acceptor: 14
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	-	0.7979	79.79%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7978	79.78%
OATP2B1 inhibitior	-	0.5780	57.80%
OATP1B1 inhibitior	+	0.8313	83.13%
OATP1B3 inhibitior	+	0.8901	89.01%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9926	99.26%
P-glycoprotein inhibitior	+	0.8929	89.29%
P-glycoprotein substrate	+	0.6840	68.40%
CYP3A4 substrate	+	0.7021	70.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8759	87.59%
CYP3A4 inhibition	-	0.7275	72.75%
CYP2C9 inhibition	-	0.6212	62.12%
CYP2C19 inhibition	-	0.7374	73.74%
CYP2D6 inhibition	-	0.9193	91.93%
CYP1A2 inhibition	-	0.6486	64.86%
CYP2C8 inhibition	+	0.9040	90.40%
CYP inhibitory promiscuity	-	0.8420	84.20%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5061	50.61%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.8940	89.40%
Skin irritation	-	0.7048	70.48%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7133	71.33%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.6138	61.38%
skin sensitisation	-	0.7607	76.07%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5532	55.32%
Acute Oral Toxicity (c)	III	0.4900	49.00%
Estrogen receptor binding	+	0.7832	78.32%
Androgen receptor binding	+	0.7495	74.95%
Thyroid receptor binding	+	0.6227	62.27%
Glucocorticoid receptor binding	+	0.7547	75.47%
Aromatase binding	+	0.6222	62.22%
PPAR gamma	+	0.7309	73.09%
Honey bee toxicity	-	0.6538	65.38%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	97.40%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.24%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.13%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.43%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	88.60%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.50%	89.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.45%	81.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.06%	97.14%
CHEMBL5028	O14672	ADAM10	87.96%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.95%	95.50%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	87.85%	87.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.72%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.51%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.75%	94.08%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.88%	82.69%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.07%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.70%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.78%	97.25%
CHEMBL2535	P11166	Glucose transporter	80.42%	98.75%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.10%	89.44%

Plants that contains it

• Taxus wallichiana

Cross-Links

• PubChem: 78385599
• LOTUS: LTS0030014
• wikiData: Q105261170