[(2S,3R,4R,6R)-6-[[(1S,8S,10S,17R,18S,19R,21S)-17-[(2S,4R,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy-19-(dimethoxymethyl)-10,13,18-trihydroxy-18-(hydroxymethyl)-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: 8d926e23-186d-4c55-b123-6eaaa5ee23c8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 1-hydroxysteroids
• IUPAC Name: [(2S,3R,4R,6R)-6-[[(1S,8S,10S,17R,18S,19R,21S)-17-[(2S,4R,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy-19-(dimethoxymethyl)-10,13,18-trihydroxy-18-(hydroxymethyl)-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/C42H54O21/c1-15-10-20-27(31(49)29-28(32(20)53-7)22(11-21(46)30(29)48)59-25-13-38(6,50)35(16(2)56-25)58-19(5)45)33-26(15)34-36-41(61-33,39(51,14-43)42(62-34,63-36)37(54-8)55-9)60-24-12-23(47)40(52,17(3)44)18(4)57-24/h10,16,18,21-25,34-37,43,46-47,49-52H,11-14H2,1-9H3/t16-,18-,21-,22-,23+,24-,25-,34-,35+,36-,38+,39-,40+,41-,42-/m0/s1
• InChI Key: CQJDAANTQZISCH-APJSRWMVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₄O₂₁
• Molecular Weight: 894.90 g/mol
• Exact Mass: 894.31575873 g/mol
• Topological Polar Surface Area (TPSA): 294.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): 0.11
• H-Bond Acceptor: 21
• 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	+	0.8849	88.49%
Caco-2	-	0.8655	86.55%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6977	69.77%
OATP2B1 inhibitior	-	0.8629	86.29%
OATP1B1 inhibitior	+	0.8031	80.31%
OATP1B3 inhibitior	+	0.8838	88.38%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9323	93.23%
P-glycoprotein inhibitior	+	0.7563	75.63%
P-glycoprotein substrate	+	0.8418	84.18%
CYP3A4 substrate	+	0.7466	74.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8694	86.94%
CYP3A4 inhibition	-	0.7475	74.75%
CYP2C9 inhibition	-	0.8859	88.59%
CYP2C19 inhibition	-	0.8955	89.55%
CYP2D6 inhibition	-	0.9576	95.76%
CYP1A2 inhibition	-	0.7050	70.50%
CYP2C8 inhibition	+	0.7945	79.45%
CYP inhibitory promiscuity	-	0.9431	94.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5633	56.33%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9044	90.44%
Skin irritation	-	0.8130	81.30%
Skin corrosion	-	0.9499	94.99%
Ames mutagenesis	-	0.5219	52.19%
Human Ether-a-go-go-Related Gene inhibition	+	0.6896	68.96%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.5602	56.02%
skin sensitisation	-	0.8547	85.47%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7536	75.36%
Acute Oral Toxicity (c)	III	0.4729	47.29%
Estrogen receptor binding	+	0.7919	79.19%
Androgen receptor binding	+	0.7761	77.61%
Thyroid receptor binding	+	0.5567	55.67%
Glucocorticoid receptor binding	+	0.7834	78.34%
Aromatase binding	+	0.6874	68.74%
PPAR gamma	+	0.7847	78.47%
Honey bee toxicity	-	0.6354	63.54%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9339	93.39%

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	99.59%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.36%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.87%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.09%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.78%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.86%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.59%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.07%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.81%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.59%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.51%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	91.16%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.93%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.03%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.81%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.73%	97.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.62%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.22%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.48%	93.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.58%	91.07%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.00%	96.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.81%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	84.39%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.85%	99.15%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.38%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.73%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.71%	94.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.45%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101343899
• LOTUS: LTS0083864
• wikiData: Q104968041