methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(1-hydroxy-4-methoxy-2-methyl-4-oxobutyl)-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

Details

• Internal ID: cfe12bec-f40a-418d-8507-ab2fecb27a2b
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-(1-hydroxy-4-methoxy-2-methyl-4-oxobutyl)-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
• SMILES (Canonical): CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)OC(CC5=O)(C(C(C)CC(=O)OC)O)C(=O)OC)O)OC2(C1O)C(=O)OC)O
• SMILES (Isomeric): CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)OC(CC5=O)(C(C(C)CC(=O)OC)O)C(=O)OC)O)OC2(C1O)C(=O)OC)O
• InChI: InChI=1S/C33H34O15/c1-13-10-17(34)24-27(39)23-20(48-33(24,29(13)41)31(43)46-5)9-7-16(26(23)38)15-6-8-19-22(25(15)37)18(35)12-32(47-19,30(42)45-4)28(40)14(2)11-21(36)44-3/h6-9,13-14,28-29,37-41H,10-12H2,1-5H3
• InChI Key: SQSNPCJTBKSTEC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₄O₁₅
• Molecular Weight: 670.60 g/mol
• Exact Mass: 670.18977037 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.74
• H-Bond Acceptor: 15
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9548	95.48%
Caco-2	-	0.8346	83.46%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6088	60.88%
OATP2B1 inhibitior	+	0.5711	57.11%
OATP1B1 inhibitior	+	0.8488	84.88%
OATP1B3 inhibitior	-	0.3376	33.76%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9406	94.06%
P-glycoprotein inhibitior	+	0.7827	78.27%
P-glycoprotein substrate	+	0.6880	68.80%
CYP3A4 substrate	+	0.6782	67.82%
CYP2C9 substrate	-	0.6019	60.19%
CYP2D6 substrate	-	0.8532	85.32%
CYP3A4 inhibition	-	0.8662	86.62%
CYP2C9 inhibition	-	0.7092	70.92%
CYP2C19 inhibition	-	0.7992	79.92%
CYP2D6 inhibition	-	0.8943	89.43%
CYP1A2 inhibition	-	0.8205	82.05%
CYP2C8 inhibition	+	0.5076	50.76%
CYP inhibitory promiscuity	-	0.6451	64.51%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5846	58.46%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9067	90.67%
Skin irritation	-	0.7324	73.24%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8058	80.58%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8596	85.96%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5564	55.64%
Acute Oral Toxicity (c)	I	0.6592	65.92%
Estrogen receptor binding	+	0.8200	82.00%
Androgen receptor binding	+	0.7657	76.57%
Thyroid receptor binding	+	0.5869	58.69%
Glucocorticoid receptor binding	+	0.7908	79.08%
Aromatase binding	+	0.6891	68.91%
PPAR gamma	+	0.6878	68.78%
Honey bee toxicity	-	0.7647	76.47%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9952	99.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.37%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.38%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	98.38%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.35%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.01%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.30%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.68%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	89.18%	95.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.13%	96.38%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.79%	91.07%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.67%	96.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.63%	90.71%
CHEMBL4208	P20618	Proteasome component C5	83.92%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.36%	95.56%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.20%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.64%	94.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.16%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.05%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.86%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.17%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.49%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.26%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162816759
• LOTUS: LTS0131600
• wikiData: Q104197530