2,14-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-5,6-dimethylheptan-2-yl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Details

• Internal ID: c63000d7-a7ed-4bd3-b4a0-deaaca4354e4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives
• IUPAC Name: 2,14-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-5,6-dimethylheptan-2-yl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• InChI: InChI=1S/C34H56O12/c1-16(30(2,3)42)11-25(38)33(6,43)24-8-10-34(44)18-12-20(36)19-13-22(45-29-28(41)27(40)26(39)23(15-35)46-29)21(37)14-31(19,4)17(18)7-9-32(24,34)5/h12,16-17,19,21-29,35,37-44H,7-11,13-15H2,1-6H3
• InChI Key: MQWJGLSZBHVGLN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₆O₁₂
• Molecular Weight: 656.80 g/mol
• Exact Mass: 656.37717722 g/mol
• Topological Polar Surface Area (TPSA): 218.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.08
• H-Bond Acceptor: 12
• H-Bond Donor: 9
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9026	90.26%
Caco-2	-	0.8214	82.14%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.8474	84.74%
OATP2B1 inhibitior	-	0.8622	86.22%
OATP1B1 inhibitior	+	0.8675	86.75%
OATP1B3 inhibitior	-	0.2724	27.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6568	65.68%
BSEP inhibitior	+	0.6207	62.07%
P-glycoprotein inhibitior	+	0.6791	67.91%
P-glycoprotein substrate	+	0.5161	51.61%
CYP3A4 substrate	+	0.7203	72.03%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8910	89.10%
CYP3A4 inhibition	-	0.8752	87.52%
CYP2C9 inhibition	-	0.8084	80.84%
CYP2C19 inhibition	-	0.9022	90.22%
CYP2D6 inhibition	-	0.9331	93.31%
CYP1A2 inhibition	-	0.8266	82.66%
CYP2C8 inhibition	+	0.5634	56.34%
CYP inhibitory promiscuity	-	0.9107	91.07%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6947	69.47%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9218	92.18%
Skin irritation	+	0.5185	51.85%
Skin corrosion	-	0.9448	94.48%
Ames mutagenesis	-	0.7024	70.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.6959	69.59%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5641	56.41%
skin sensitisation	-	0.9059	90.59%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8345	83.45%
Acute Oral Toxicity (c)	III	0.6684	66.84%
Estrogen receptor binding	+	0.7311	73.11%
Androgen receptor binding	+	0.7301	73.01%
Thyroid receptor binding	-	0.5263	52.63%
Glucocorticoid receptor binding	+	0.6476	64.76%
Aromatase binding	+	0.6342	63.42%
PPAR gamma	+	0.6463	64.63%
Honey bee toxicity	-	0.7199	71.99%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9645	96.45%

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	99.60%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.42%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.16%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.08%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	96.40%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.37%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.28%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.91%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.76%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.83%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.67%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.23%	96.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	90.14%	94.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.70%	97.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.90%	86.92%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.78%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.78%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.78%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.54%	96.47%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.45%	94.78%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.72%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.39%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.91%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.83%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.29%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.03%	97.28%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.51%	97.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.43%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.39%	93.04%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.24%	96.77%

Plants that contains it

• Fibraurea tinctoria

Cross-Links

• PubChem: 162889588
• LOTUS: LTS0033933
• wikiData: Q105170317