10-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one

Details

• Internal ID: 6d13d116-66a9-4b47-b28b-a852c363fb9e
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one
• InChI: InChI=1S/C41H64O14/c1-35(2)22-8-11-37(4)23(16-19(43)25-31-40(7,50)39(6)13-15-41(31,34(49)55-39)14-12-38(25,37)5)36(22,3)10-9-24(35)53-33-30(26(45)20(44)18-51-33)54-32-29(48)28(47)27(46)21(17-42)52-32/h19-24,26-30,32-33,42-48,50H,8-18H2,1-7H3
• InChI Key: IQWKKLKHEOKHHD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₄O₁₄
• Molecular Weight: 780.90 g/mol
• Exact Mass: 780.42960671 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.20
• H-Bond Acceptor: 14
• H-Bond Donor: 8
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7891	78.91%
Caco-2	-	0.8796	87.96%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8567	85.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7989	79.89%
OATP1B3 inhibitior	-	0.5700	57.00%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6276	62.76%
BSEP inhibitior	-	0.7047	70.47%
P-glycoprotein inhibitior	+	0.7508	75.08%
P-glycoprotein substrate	-	0.5780	57.80%
CYP3A4 substrate	+	0.7455	74.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8647	86.47%
CYP3A4 inhibition	-	0.9300	93.00%
CYP2C9 inhibition	-	0.8838	88.38%
CYP2C19 inhibition	-	0.9101	91.01%
CYP2D6 inhibition	-	0.9422	94.22%
CYP1A2 inhibition	-	0.8933	89.33%
CYP2C8 inhibition	+	0.6536	65.36%
CYP inhibitory promiscuity	-	0.9668	96.68%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6254	62.54%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9106	91.06%
Skin irritation	-	0.6103	61.03%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3838	38.38%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.8917	89.17%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.7807	78.07%
Acute Oral Toxicity (c)	III	0.7945	79.45%
Estrogen receptor binding	+	0.7395	73.95%
Androgen receptor binding	+	0.7544	75.44%
Thyroid receptor binding	-	0.6168	61.68%
Glucocorticoid receptor binding	+	0.6534	65.34%
Aromatase binding	+	0.6711	67.11%
PPAR gamma	+	0.7309	73.09%
Honey bee toxicity	-	0.6372	63.72%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9411	94.11%

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	97.76%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.19%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.25%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.25%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.05%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.26%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.99%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.60%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.71%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	85.15%	94.75%
CHEMBL5255	O00206	Toll-like receptor 4	84.94%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.80%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.72%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.69%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.54%	94.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.37%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.85%	92.94%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.49%	86.92%
CHEMBL1871	P10275	Androgen Receptor	82.23%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.55%	96.61%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.94%	95.83%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.55%	97.28%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.40%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.33%	95.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.20%	95.71%

Plants that contains it

• Ilex kaushue

Cross-Links

• PubChem: 73817353
• LOTUS: LTS0055060
• wikiData: Q105118656