[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl] 11-[(E)-3-[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-1,4,5-trihydroxy-14-oxotetracyclo[8.3.1.02,7.08,13]tetradeca-2,4,6,11-tetraene-9-carboxylate

Details

• Internal ID: f01152de-9212-4b06-a57b-3dc9823a2267
• Taxonomy: Benzenoids > Fluorenes
• IUPAC Name: [3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl] 11-[(E)-3-[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-1,4,5-trihydroxy-14-oxotetracyclo[8.3.1.02,7.08,13]tetradeca-2,4,6,11-tetraene-9-carboxylate
• InChI: InChI=1S/C38H34O16/c1-51-35(47)28(11-16-3-6-22(39)24(41)9-16)53-30(45)8-5-18-13-21-32-19-14-26(43)27(44)15-20(19)38(21,50)34(46)31(18)33(32)37(49)54-29(36(48)52-2)12-17-4-7-23(40)25(42)10-17/h3-10,13-15,21,28-29,31-33,39-44,50H,11-12H2,1-2H3/b8-5+
• InChI Key: RHXAGMUUCXBJAP-VMPITWQZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₃₄O₁₆
• Molecular Weight: 746.70 g/mol
• Exact Mass: 746.18468499 g/mol
• Topological Polar Surface Area (TPSA): 264.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 16
• H-Bond Donor: 7
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9605	96.05%
Caco-2	-	0.8739	87.39%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7787	77.87%
OATP2B1 inhibitior	+	0.5677	56.77%
OATP1B1 inhibitior	+	0.8651	86.51%
OATP1B3 inhibitior	+	0.9132	91.32%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8540	85.40%
P-glycoprotein inhibitior	+	0.7614	76.14%
P-glycoprotein substrate	+	0.6746	67.46%
CYP3A4 substrate	+	0.7065	70.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8616	86.16%
CYP3A4 inhibition	-	0.6510	65.10%
CYP2C9 inhibition	-	0.5257	52.57%
CYP2C19 inhibition	-	0.5356	53.56%
CYP2D6 inhibition	-	0.8138	81.38%
CYP1A2 inhibition	-	0.5751	57.51%
CYP2C8 inhibition	+	0.7069	70.69%
CYP inhibitory promiscuity	-	0.5522	55.22%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9063	90.63%
Carcinogenicity (trinary)	Non-required	0.5255	52.55%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.9118	91.18%
Skin irritation	-	0.7076	70.76%
Skin corrosion	-	0.9341	93.41%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3903	39.03%
Micronuclear	+	0.6359	63.59%
Hepatotoxicity	-	0.5589	55.89%
skin sensitisation	-	0.7678	76.78%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.4552	45.52%
Acute Oral Toxicity (c)	III	0.4866	48.66%
Estrogen receptor binding	+	0.8073	80.73%
Androgen receptor binding	+	0.7830	78.30%
Thyroid receptor binding	+	0.5582	55.82%
Glucocorticoid receptor binding	+	0.7198	71.98%
Aromatase binding	+	0.5725	57.25%
PPAR gamma	+	0.7208	72.08%
Honey bee toxicity	-	0.6687	66.87%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9954	99.54%

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	99.66%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.91%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.55%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.39%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.55%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.37%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	88.49%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.20%	86.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.48%	96.90%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.01%	92.62%
CHEMBL1951	P21397	Monoamine oxidase A	82.85%	91.49%
CHEMBL2535	P11166	Glucose transporter	82.60%	98.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.22%	92.88%
CHEMBL4208	P20618	Proteasome component C5	82.22%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.04%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.02%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.55%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.51%	95.50%

Plants that contains it

• Helicteres isora

Cross-Links

• PubChem: 100935400
• LOTUS: LTS0191698
• wikiData: Q104667046