10,13-dimethyl-17-[6-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]heptan-2-yl]-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol

Details

• Internal ID: 150e330e-a089-4766-be2d-17fc344d036f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: 10,13-dimethyl-17-[6-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]heptan-2-yl]-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol
• SMILES (Canonical): CC(C)C(CCC(C)C1CC(C2C1(CCC3C2(CC(C4(C3(CCC(C4)O)C)O)O)O)C)O)CCOC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): CC(C)C(CCC(C)C1CC(C2C1(CCC3C2(CC(C4(C3(CCC(C4)O)C)O)O)O)C)O)CCOC5C(C(C(C(O5)CO)O)O)O
• InChI: InChI=1S/C35H62O11/c1-18(2)20(10-13-45-31-29(42)28(41)27(40)24(17-36)46-31)7-6-19(3)22-14-23(38)30-32(22,4)11-9-25-33(5)12-8-21(37)15-35(33,44)26(39)16-34(25,30)43/h18-31,36-44H,6-17H2,1-5H3
• InChI Key: BWKRVZHYSNJWBL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₂O₁₁
• Molecular Weight: 658.90 g/mol
• Exact Mass: 658.42921279 g/mol
• Topological Polar Surface Area (TPSA): 201.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.07
• H-Bond Acceptor: 11
• H-Bond Donor: 9
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5736	57.36%
Caco-2	-	0.8532	85.32%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6481	64.81%
OATP2B1 inhibitior	-	0.5798	57.98%
OATP1B1 inhibitior	+	0.8217	82.17%
OATP1B3 inhibitior	+	0.9083	90.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7483	74.83%
P-glycoprotein inhibitior	+	0.6477	64.77%
P-glycoprotein substrate	+	0.5292	52.92%
CYP3A4 substrate	+	0.7290	72.90%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8352	83.52%
CYP3A4 inhibition	-	0.9296	92.96%
CYP2C9 inhibition	-	0.8614	86.14%
CYP2C19 inhibition	-	0.8554	85.54%
CYP2D6 inhibition	-	0.9590	95.90%
CYP1A2 inhibition	-	0.8858	88.58%
CYP2C8 inhibition	+	0.5182	51.82%
CYP inhibitory promiscuity	-	0.9626	96.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7170	71.70%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9293	92.93%
Skin irritation	-	0.7009	70.09%
Skin corrosion	-	0.9551	95.51%
Ames mutagenesis	-	0.7274	72.74%
Human Ether-a-go-go-Related Gene inhibition	+	0.6978	69.78%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.7788	77.88%
skin sensitisation	-	0.9279	92.79%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8159	81.59%
Acute Oral Toxicity (c)	I	0.5615	56.15%
Estrogen receptor binding	+	0.6507	65.07%
Androgen receptor binding	+	0.7365	73.65%
Thyroid receptor binding	-	0.5811	58.11%
Glucocorticoid receptor binding	-	0.4726	47.26%
Aromatase binding	+	0.6016	60.16%
PPAR gamma	+	0.5939	59.39%
Honey bee toxicity	-	0.6690	66.90%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8055	80.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.63%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.17%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.31%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.09%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.06%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.68%	98.95%
CHEMBL4302	P08183	P-glycoprotein 1	91.97%	92.98%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.33%	96.21%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.31%	89.05%
CHEMBL226	P30542	Adenosine A1 receptor	90.81%	95.93%
CHEMBL220	P22303	Acetylcholinesterase	90.27%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.08%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.87%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.34%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.17%	96.61%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	84.14%	96.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.05%	91.24%
CHEMBL237	P41145	Kappa opioid receptor	83.68%	98.10%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.30%	95.58%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.26%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.05%	97.79%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.69%	94.62%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.13%	97.33%
CHEMBL202	P00374	Dihydrofolate reductase	82.12%	89.92%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.08%	95.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.75%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.67%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.88%	82.69%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	80.60%	96.67%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	80.55%	92.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.37%	92.88%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.31%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73810837
• LOTUS: LTS0101753
• wikiData: Q104947316