O-Demethylabierixin

Details

• Internal ID: 4e1e6c53-49e2-4420-958e-6b305a6d864b
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: (E,2R,7R)-7-hydroxy-8-[(2S,4R,5R,6R,7R)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-3-enoic acid
• SMILES (Canonical): CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CC(C5(O4)C(C(CC(O5)CC(CCC(=CC(C)C(=O)O)C)O)O)C)C)C)C)C)(CO)O)C
• SMILES (Isomeric): C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(C[C@H]([C@@]5(O4)[C@@H]([C@@H](CC(O5)C[C@@H](CC/C(=C/[C@@H](C)C(=O)O)/C)O)O)C)C)C)C)C)(CO)O)C
• InChI: InChI=1S/C39H66O11/c1-21(14-24(4)35(43)44)10-11-28(41)17-29-18-30(42)27(7)39(47-29)26(6)19-37(9,50-39)32-12-13-36(8,48-32)34-23(3)16-31(46-34)33-22(2)15-25(5)38(45,20-40)49-33/h14,22-34,40-42,45H,10-13,15-20H2,1-9H3,(H,43,44)/b21-14+/t22-,23-,24+,25+,26+,27+,28+,29?,30+,31+,32+,33-,34+,36-,37-,38-,39+/m0/s1
• InChI Key: FAXFZTXEUCHSOG-POPRNECSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₆O₁₁
• Molecular Weight: 710.90 g/mol
• Exact Mass: 710.46051292 g/mol
• Topological Polar Surface Area (TPSA): 164.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.96
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9052	90.52%
Caco-2	-	0.8734	87.34%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8415	84.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8634	86.34%
OATP1B3 inhibitior	+	0.9279	92.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5682	56.82%
P-glycoprotein inhibitior	+	0.7832	78.32%
P-glycoprotein substrate	+	0.6520	65.20%
CYP3A4 substrate	+	0.7252	72.52%
CYP2C9 substrate	-	0.6083	60.83%
CYP2D6 substrate	-	0.8759	87.59%
CYP3A4 inhibition	-	0.8443	84.43%
CYP2C9 inhibition	-	0.9194	91.94%
CYP2C19 inhibition	-	0.9292	92.92%
CYP2D6 inhibition	-	0.9505	95.05%
CYP1A2 inhibition	-	0.9206	92.06%
CYP2C8 inhibition	+	0.6165	61.65%
CYP inhibitory promiscuity	-	0.9620	96.20%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5174	51.74%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9165	91.65%
Skin irritation	+	0.5894	58.94%
Skin corrosion	-	0.9439	94.39%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3869	38.69%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6318	63.18%
skin sensitisation	-	0.9108	91.08%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6636	66.36%
Acute Oral Toxicity (c)	I	0.7539	75.39%
Estrogen receptor binding	+	0.7157	71.57%
Androgen receptor binding	+	0.7483	74.83%
Thyroid receptor binding	-	0.5749	57.49%
Glucocorticoid receptor binding	+	0.7151	71.51%
Aromatase binding	+	0.6890	68.90%
PPAR gamma	+	0.7164	71.64%
Honey bee toxicity	-	0.7327	73.27%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9560	95.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.71%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.54%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.72%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.28%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	93.36%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.67%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.88%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	91.52%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	91.20%	91.19%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.53%	96.61%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.99%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.93%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.82%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.62%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.25%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.75%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.60%	89.05%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.06%	89.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.52%	86.33%
CHEMBL206	P03372	Estrogen receptor alpha	87.33%	97.64%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.24%	82.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.91%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.38%	95.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.27%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.98%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.04%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.95%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.70%	93.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.42%	98.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.37%	99.23%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.81%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.25%	93.10%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	83.22%	96.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.05%	96.90%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.76%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.30%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.13%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584456
• LOTUS: LTS0142034
• wikiData: Q77369322