Grisorixin G1

Details

• Internal ID: f2de342f-b393-497f-b3c4-a1a7c73b4ac6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (2S,3S,5R,6S)-2-[(2R,4R,5R)-5-[(2S,5R)-5-[(2S,4R,5R,6R,7R,9R)-9-[[(2R,5S,6R)-6-[(1R)-1-carboxyethyl]-5-methyloxan-2-yl]methyl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-2-methyloxolan-2-yl]-4-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-5,6-dimethyloxane-3-carboxylic acid
• SMILES (Canonical): CC1CCC(OC1C(C)C(=O)O)CC2CC(C(C3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5C(CC(O5)C6C(CC(C(O6)(C)O)C)C(=O)O)CO)C)C)OC
• SMILES (Isomeric): C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)(C)[C@H]4CC[C@@](O4)(C)[C@H]5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(C)O)C)C(=O)O)CO)C)C)OC
• InChI: InChI=1S/C40H66O13/c1-20-10-11-26(48-32(20)23(4)35(42)43)16-27-17-29(47-9)24(5)40(50-27)22(3)18-38(7,53-40)31-12-13-37(6,51-31)34-25(19-41)15-30(49-34)33-28(36(44)45)14-21(2)39(8,46)52-33/h20-34,41,46H,10-19H2,1-9H3,(H,42,43)(H,44,45)/t20-,21+,22+,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34+,37-,38-,39-,40+/m0/s1
• InChI Key: PSECFOQALIHLTO-XJRYWIKNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₆O₁₃
• Molecular Weight: 754.90 g/mol
• Exact Mass: 754.45034216 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.77
• H-Bond Acceptor: 11
• H-Bond Donor: 4
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8765	87.65%
Caco-2	-	0.8774	87.74%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8648	86.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8506	85.06%
OATP1B3 inhibitior	+	0.9166	91.66%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7114	71.14%
BSEP inhibitior	+	0.5920	59.20%
P-glycoprotein inhibitior	+	0.7968	79.68%
P-glycoprotein substrate	+	0.5435	54.35%
CYP3A4 substrate	+	0.7285	72.85%
CYP2C9 substrate	-	0.5837	58.37%
CYP2D6 substrate	-	0.8808	88.08%
CYP3A4 inhibition	-	0.8349	83.49%
CYP2C9 inhibition	-	0.8845	88.45%
CYP2C19 inhibition	-	0.9406	94.06%
CYP2D6 inhibition	-	0.9673	96.73%
CYP1A2 inhibition	-	0.9389	93.89%
CYP2C8 inhibition	+	0.6957	69.57%
CYP inhibitory promiscuity	-	0.9530	95.30%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6344	63.44%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9109	91.09%
Skin irritation	-	0.7446	74.46%
Skin corrosion	-	0.9449	94.49%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6921	69.21%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	-	0.9474	94.74%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.4575	45.75%
Acute Oral Toxicity (c)	I	0.5795	57.95%
Estrogen receptor binding	+	0.7303	73.03%
Androgen receptor binding	+	0.7500	75.00%
Thyroid receptor binding	-	0.6025	60.25%
Glucocorticoid receptor binding	+	0.7707	77.07%
Aromatase binding	+	0.7096	70.96%
PPAR gamma	+	0.7358	73.58%
Honey bee toxicity	-	0.7403	74.03%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8709	87.09%

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	99.31%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.82%	85.14%
CHEMBL220	P22303	Acetylcholinesterase	95.73%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.87%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.36%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.83%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.19%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.01%	96.61%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.69%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	90.89%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.86%	96.95%
CHEMBL4072	P07858	Cathepsin B	90.35%	93.67%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.66%	96.38%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	89.59%	95.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.34%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.52%	98.95%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.87%	97.31%
CHEMBL221	P23219	Cyclooxygenase-1	84.45%	90.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.66%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.66%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.50%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.23%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.05%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.69%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.36%	89.05%
CHEMBL206	P03372	Estrogen receptor alpha	82.34%	97.64%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.07%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.32%	91.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.45%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.25%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.12%	92.86%
CHEMBL3820	P35557	Hexokinase type IV	80.05%	91.96%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587314
• LOTUS: LTS0089253
• wikiData: Q77562806