CID 123836001

Details

• Internal ID: 82fbfa32-804b-4c1a-83da-de2e3534288d
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: [2-[1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhex-4-en-3-yl] acetate
• SMILES (Canonical): CC=C(C)C(C(C)C1=CC(=O)C2=C(C1=O)OC3(CCC4C(C3C2)(C(CC(O4)C(C)(C)O)O)C)C)OC(=O)C
• SMILES (Isomeric): CC=C(C)C(C(C)C1=CC(=O)C2=C(C1=O)OC3(CCC4C(C3C2)(C(CC(O4)C(C)(C)O)O)C)C)OC(=O)C
• InChI: InChI=1S/C30H42O8/c1-9-15(2)26(36-17(4)31)16(3)18-12-20(32)19-13-21-29(7,38-27(19)25(18)34)11-10-23-30(21,8)22(33)14-24(37-23)28(5,6)35/h9,12,16,21-24,26,33,35H,10-11,13-14H2,1-8H3
• InChI Key: UNKITCNAONQJPZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₈
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.28796829 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9694	96.94%
Caco-2	-	0.7245	72.45%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8372	83.72%
OATP2B1 inhibitior	-	0.7149	71.49%
OATP1B1 inhibitior	+	0.8417	84.17%
OATP1B3 inhibitior	-	0.2651	26.51%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5821	58.21%
BSEP inhibitior	+	0.9620	96.20%
P-glycoprotein inhibitior	+	0.7461	74.61%
P-glycoprotein substrate	+	0.5750	57.50%
CYP3A4 substrate	+	0.7061	70.61%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.9006	90.06%
CYP3A4 inhibition	-	0.7123	71.23%
CYP2C9 inhibition	-	0.8949	89.49%
CYP2C19 inhibition	-	0.9287	92.87%
CYP2D6 inhibition	-	0.9503	95.03%
CYP1A2 inhibition	-	0.8395	83.95%
CYP2C8 inhibition	+	0.5900	59.00%
CYP inhibitory promiscuity	-	0.9652	96.52%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5591	55.91%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9353	93.53%
Skin irritation	+	0.5508	55.08%
Skin corrosion	-	0.9263	92.63%
Ames mutagenesis	-	0.6337	63.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4009	40.09%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7984	79.84%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.5906	59.06%
Acute Oral Toxicity (c)	IV	0.3789	37.89%
Estrogen receptor binding	+	0.7355	73.55%
Androgen receptor binding	+	0.6833	68.33%
Thyroid receptor binding	-	0.5342	53.42%
Glucocorticoid receptor binding	+	0.7393	73.93%
Aromatase binding	+	0.6376	63.76%
PPAR gamma	+	0.6897	68.97%
Honey bee toxicity	-	0.7462	74.62%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9845	98.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.64%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.81%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.46%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.75%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.46%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.10%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.73%	99.23%
CHEMBL2179	P04062	Beta-glucocerebrosidase	90.11%	85.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.13%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.05%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.34%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.06%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.14%	82.69%
CHEMBL284	P27487	Dipeptidyl peptidase IV	86.95%	95.69%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.79%	93.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.43%	97.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.20%	96.77%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.36%	96.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.59%	93.04%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.50%	91.07%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.08%	90.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.62%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.12%	97.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.76%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.42%	97.25%
CHEMBL5028	O14672	ADAM10	82.31%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.96%	91.19%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.83%	94.66%
CHEMBL1871	P10275	Androgen Receptor	81.81%	96.43%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.41%	96.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.15%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 123836001
• LOTUS: LTS0041695
• wikiData: Q77483644