[(3R,6R)-6-[[(1S,17S,18S,19R,21S)-17-[(2S,5S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy-18-[(2-amino-6-oxo-3H-purin-7-yl)methyl]-19-(dimethoxymethyl)-10,13,18-trihydroxy-6-methoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-8-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate

Details

• Internal ID: dd98eb92-f5c2-4250-8aef-ef1ccac85e66
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 1-hydroxysteroids
• IUPAC Name: [(3R,6R)-6-[[(1S,17S,18S,19R,21S)-17-[(2S,5S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy-18-[(2-amino-6-oxo-3H-purin-7-yl)methyl]-19-(dimethoxymethyl)-10,13,18-trihydroxy-6-methoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-8-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
• InChI: InChI=1S/C47H57N5O21/c1-16-10-21-28(33(58)30-29(34(21)63-7)23(11-22(55)32(30)57)69-26-13-43(6,60)37(17(2)66-26)68-20(5)54)35-27(16)36-38-46(71-35,70-25-12-24(56)45(62,18(3)53)19(4)67-25)44(61,47(72-36,73-38)41(64-8)65-9)14-52-15-49-39-31(52)40(59)51-42(48)50-39/h10,15,17,19,22-26,36-38,41,55-56,58,60-62H,11-14H2,1-9H3,(H3,48,50,51,59)/t17?,19?,22?,23?,24?,25-,26-,36-,37+,38-,43?,44-,45+,46+,47-/m0/s1
• InChI Key: AQNXBHLKTFXZNI-SOROEEJSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₅₇N₅O₂₁
• Molecular Weight: 1028.00 g/mol
• Exact Mass: 1027.35460384 g/mol
• Topological Polar Surface Area (TPSA): 359.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -0.16
• H-Bond Acceptor: 25
• H-Bond Donor: 8
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6396	63.96%
Caco-2	-	0.8591	85.91%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Lysosomes	0.5244	52.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8091	80.91%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9332	93.32%
P-glycoprotein inhibitior	+	0.7517	75.17%
P-glycoprotein substrate	+	0.8655	86.55%
CYP3A4 substrate	+	0.7539	75.39%
CYP2C9 substrate	-	0.6182	61.82%
CYP2D6 substrate	-	0.8644	86.44%
CYP3A4 inhibition	-	0.8648	86.48%
CYP2C9 inhibition	-	0.6672	66.72%
CYP2C19 inhibition	-	0.8193	81.93%
CYP2D6 inhibition	-	0.8846	88.46%
CYP1A2 inhibition	-	0.8405	84.05%
CYP2C8 inhibition	+	0.8401	84.01%
CYP inhibitory promiscuity	-	0.9207	92.07%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4980	49.80%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.9002	90.02%
Skin irritation	-	0.7826	78.26%
Skin corrosion	-	0.9337	93.37%
Ames mutagenesis	-	0.5665	56.65%
Human Ether-a-go-go-Related Gene inhibition	-	0.3633	36.33%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.6795	67.95%
skin sensitisation	-	0.8599	85.99%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	-	0.8248	82.48%
Acute Oral Toxicity (c)	III	0.5637	56.37%
Estrogen receptor binding	+	0.7476	74.76%
Androgen receptor binding	+	0.7770	77.70%
Thyroid receptor binding	+	0.6476	64.76%
Glucocorticoid receptor binding	+	0.7929	79.29%
Aromatase binding	+	0.6955	69.55%
PPAR gamma	+	0.8060	80.60%
Honey bee toxicity	-	0.6390	63.90%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8232	82.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.87%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.53%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.27%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.79%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.82%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.67%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.10%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.06%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.36%	97.21%
CHEMBL2581	P07339	Cathepsin D	94.30%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.23%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.15%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.14%	99.15%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.66%	92.94%
CHEMBL3401	O75469	Pregnane X receptor	89.39%	94.73%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	89.10%	94.42%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	87.93%	97.31%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.90%	93.10%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.56%	96.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.64%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	85.32%	91.19%
CHEMBL2535	P11166	Glucose transporter	84.96%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.81%	95.89%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	84.65%	92.68%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.10%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.94%	96.95%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.56%	100.00%
CHEMBL290	Q13370	Phosphodiesterase 3B	83.12%	94.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.06%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.91%	82.38%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.88%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.25%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21777557
• LOTUS: LTS0151909
• wikiData: Q75062333