taxumairol F

Details

• Internal ID: 0f89a5b4-9d7c-40ac-83ae-9db875138c5a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [(1'S,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',9',10'-tetraacetyloxy-1',13'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
• SMILES (Canonical): CC1=C2C(C(C3(C(CC(C4(C3C(C(C2(C)C)(CC1O)O)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C30H42O13/c1-13-19(36)11-30(37)26(43-18(6)35)24-28(9,20(39-14(2)31)10-21(40-15(3)32)29(24)12-38-29)25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21-,23+,24-,25-,26-,28+,29+,30+/m0/s1
• InChI Key: IPUWXKDQBBTGBE-RRHJOLCQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₁₃
• Molecular Weight: 610.60 g/mol
• Exact Mass: 610.26254139 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.29
• H-Bond Acceptor: 13
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• 186409-53-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9749	97.49%
Caco-2	-	0.7601	76.01%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7950	79.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9155	91.55%
OATP1B3 inhibitior	+	0.9265	92.65%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8595	85.95%
P-glycoprotein inhibitior	+	0.7789	77.89%
P-glycoprotein substrate	-	0.5141	51.41%
CYP3A4 substrate	+	0.6628	66.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8544	85.44%
CYP3A4 inhibition	-	0.9124	91.24%
CYP2C9 inhibition	-	0.8229	82.29%
CYP2C19 inhibition	-	0.8917	89.17%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	-	0.8255	82.55%
CYP2C8 inhibition	+	0.5122	51.22%
CYP inhibitory promiscuity	-	0.9284	92.84%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5796	57.96%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.8707	87.07%
Skin irritation	-	0.6256	62.56%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5495	54.95%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.5297	52.97%
skin sensitisation	-	0.7217	72.17%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.6349	63.49%
Acute Oral Toxicity (c)	III	0.4737	47.37%
Estrogen receptor binding	+	0.7976	79.76%
Androgen receptor binding	+	0.6700	67.00%
Thyroid receptor binding	+	0.5365	53.65%
Glucocorticoid receptor binding	+	0.7379	73.79%
Aromatase binding	+	0.7269	72.69%
PPAR gamma	+	0.7220	72.20%
Honey bee toxicity	-	0.6365	63.65%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9832	98.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.36%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.64%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	88.60%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.48%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.87%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.19%	96.95%
CHEMBL2581	P07339	Cathepsin D	86.06%	98.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.90%	81.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.54%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.11%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.10%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.21%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.24%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.60%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.89%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.69%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.01%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.81%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.42%	94.00%

Plants that contains it

• Achyranthes aspera var. indica
• Achyrocline tomentosa
• Alhagi maurorum
• Allium angulosum
• Anemonella thalictroides
• Erythrophleum chlorostachys
• Goniothalamus dolichocarpus
• Guettarda platypoda
• Helicia nilagirica
• Lessingianthus brevifolius
• Lobelia inflata
• Phaleria macrocarpa
• Pistacia chinensis
• Pulicaria insignis
• Shirakiopsis indica
• Taxus mairei
• Tecomella undulata

Cross-Links

• PubChem: 10651372
• NPASS: NPC36900
• LOTUS: LTS0230626
• wikiData: Q105117520