Taxumairol Y

Details

• Internal ID: d8d2df7e-300f-4b2c-a054-69ba03853987
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,8-diacetyloxy-7,12,13-trihydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-10-yl] acetate
• SMILES (Canonical): CC1=C2C(C(C3(C(CC(C4(C3C(C2(CC1OC(=O)C)C(C)(C)O)OC4)O)O)OC(=O)C)C)OC(=O)C)O
• SMILES (Isomeric): CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC4)O)O)OC(=O)C)C)OC(=O)C)O
• InChI: InChI=1S/C26H38O11/c1-11-15(35-12(2)27)9-25(23(5,6)32)18(11)19(31)21(37-14(4)29)24(7)17(36-13(3)28)8-16(30)26(33)10-34-22(25)20(24)26/h15-17,19-22,30-33H,8-10H2,1-7H3/t15-,16-,17-,19+,20-,21-,22-,24+,25-,26-/m0/s1
• InChI Key: QUOOCJSOEHOSCS-FFJMLDSGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₁₁
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24141202 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): 0.15
• H-Bond Acceptor: 11
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9769	97.69%
Caco-2	-	0.6966	69.66%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8412	84.12%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.8947	89.47%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6056	60.56%
P-glycoprotein inhibitior	+	0.5964	59.64%
P-glycoprotein substrate	+	0.5062	50.62%
CYP3A4 substrate	+	0.6743	67.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.8238	82.38%
CYP2C9 inhibition	-	0.6655	66.55%
CYP2C19 inhibition	-	0.8117	81.17%
CYP2D6 inhibition	-	0.9357	93.57%
CYP1A2 inhibition	-	0.7051	70.51%
CYP2C8 inhibition	+	0.6048	60.48%
CYP inhibitory promiscuity	-	0.9452	94.52%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5591	55.91%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.8940	89.40%
Skin irritation	-	0.6021	60.21%
Skin corrosion	-	0.9337	93.37%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6138	61.38%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.5553	55.53%
skin sensitisation	-	0.8300	83.00%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6458	64.58%
Acute Oral Toxicity (c)	III	0.3989	39.89%
Estrogen receptor binding	+	0.7791	77.91%
Androgen receptor binding	+	0.6746	67.46%
Thyroid receptor binding	+	0.5429	54.29%
Glucocorticoid receptor binding	+	0.6798	67.98%
Aromatase binding	+	0.7364	73.64%
PPAR gamma	+	0.7038	70.38%
Honey bee toxicity	-	0.6322	63.22%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9876	98.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.20%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.09%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.19%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.26%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.96%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.13%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.74%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.74%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.68%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.52%	94.45%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.07%	90.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.07%	91.07%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.13%	98.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.77%	92.94%
CHEMBL2996	Q05655	Protein kinase C delta	83.25%	97.79%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.10%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.66%	96.90%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.45%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.07%	91.19%

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: 11005902
• NPASS: NPC265526
• LOTUS: LTS0055125
• wikiData: Q105228310