7-[[(17S,18S,19R)-17-(5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl)oxy-8-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-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-18-yl]methyl]-2-amino-1H-purin-6-one

Details

• Internal ID: 18ff3c62-26ce-4c94-b710-46d9160da2d4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 1-hydroxysteroids
• IUPAC Name: 7-[[(17S,18S,19R)-17-(5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl)oxy-8-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-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-18-yl]methyl]-2-amino-1H-purin-6-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2CC(C(=O)C3=C(C4=C(C=C(C5=C4OC6(C7C5OC(C6(CN8C=NC9=C8C(=O)NC(=N9)N)O)(O7)C(OC)OC)OC1CC(C(C(O1)C)(C(=O)C)O)O)C)C(=C23)OC)O)O)(C)O)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2CC(C(=O)C3=C(C4=C(C=C(C5=C4O[C@@]6(C7C5O[C@]([C@@]6(CN8C=NC9=C8C(=O)NC(=N9)N)O)(O7)C(OC)OC)OC1CC(C(C(O1)C)(C(=O)C)O)O)C)C(=C23)OC)O)O)(C)O)O
• InChI: InChI=1S/C45H55N5O20/c1-15-9-19-26(31(55)28-27(32(19)61-6)21(10-20(52)30(28)54)66-24-12-41(5,58)35(56)16(2)64-24)33-25(15)34-36-44(68-33,67-23-11-22(53)43(60,17(3)51)18(4)65-23)42(59,45(69-34,70-36)39(62-7)63-8)13-50-14-47-37-29(50)38(57)49-40(46)48-37/h9,14,16,18,20-24,34-36,39,52-53,55-56,58-60H,10-13H2,1-8H3,(H3,46,48,49,57)/t16?,18?,20?,21?,22?,23?,24?,34?,35?,36?,41?,42-,43?,44+,45-/m0/s1
• InChI Key: WOWLDDZFNHPNJP-NQWDFTTGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₅₅N₅O₂₀
• Molecular Weight: 985.90 g/mol
• Exact Mass: 985.34403916 g/mol
• Topological Polar Surface Area (TPSA): 353.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -0.73
• H-Bond Acceptor: 24
• H-Bond Donor: 9
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6396	63.96%
Caco-2	-	0.8603	86.03%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Lysosomes	0.5244	52.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8152	81.52%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9144	91.44%
P-glycoprotein inhibitior	+	0.7523	75.23%
P-glycoprotein substrate	+	0.8591	85.91%
CYP3A4 substrate	+	0.7496	74.96%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8639	86.39%
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	+	0.8187	81.87%
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	-	0.9013	90.13%
Skin irritation	-	0.7826	78.26%
Skin corrosion	-	0.9337	93.37%
Ames mutagenesis	-	0.5437	54.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3776	37.76%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.6670	66.70%
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	-	0.9410	94.10%
Acute Oral Toxicity (c)	III	0.5637	56.37%
Estrogen receptor binding	+	0.7601	76.01%
Androgen receptor binding	+	0.7770	77.70%
Thyroid receptor binding	+	0.6336	63.36%
Glucocorticoid receptor binding	+	0.7850	78.50%
Aromatase binding	+	0.6810	68.10%
PPAR gamma	+	0.7990	79.90%
Honey bee toxicity	-	0.6519	65.19%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
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	99.78%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.64%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.74%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	97.15%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.15%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.38%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.25%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.22%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.26%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.13%	92.94%
CHEMBL3401	O75469	Pregnane X receptor	90.91%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.56%	97.21%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.37%	93.10%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.55%	99.15%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.79%	97.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.65%	99.17%
CHEMBL213	P08588	Beta-1 adrenergic receptor	88.31%	95.56%
CHEMBL2243	O00519	Anandamide amidohydrolase	87.46%	97.53%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.10%	94.42%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.07%	93.56%
CHEMBL2581	P07339	Cathepsin D	87.06%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.95%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.39%	95.89%
CHEMBL2535	P11166	Glucose transporter	84.71%	98.75%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.93%	82.38%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.47%	95.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.14%	100.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.07%	92.68%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.22%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163195565
• LOTUS: LTS0039070
• wikiData: Q105309728