10,13-Dimethyl-17-[5-propan-2-yl-7-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol

Details

• Internal ID: b670c4a6-1ca1-4fc9-819a-f41f1ff2db4d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: 10,13-dimethyl-17-[5-propan-2-yl-7-(3,4,5-trihydroxyoxan-2-yl)oxyhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
• SMILES (Canonical): CC(C)C(=CCOC1C(C(C(CO1)O)O)O)CCC(C)C2CC(C3C2(CCC4C3(CC(C5C4(CCC(C5)O)C)O)O)C)O
• SMILES (Isomeric): CC(C)C(=CCOC1C(C(C(CO1)O)O)O)CCC(C)C2CC(C3C2(CCC4C3(CC(C5C4(CCC(C5)O)C)O)O)C)O
• InChI: InChI=1S/C34H58O9/c1-18(2)20(10-13-42-31-29(40)28(39)26(38)17-43-31)7-6-19(3)22-15-24(36)30-33(22,5)12-9-27-32(4)11-8-21(35)14-23(32)25(37)16-34(27,30)41/h10,18-19,21-31,35-41H,6-9,11-17H2,1-5H3
• InChI Key: SIXGRBMBLPEJFW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₈O₉
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.40808342 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7865	78.65%
Caco-2	-	0.8546	85.46%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7383	73.83%
OATP2B1 inhibitior	-	0.5730	57.30%
OATP1B1 inhibitior	+	0.8151	81.51%
OATP1B3 inhibitior	+	0.8855	88.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.4786	47.86%
P-glycoprotein inhibitior	+	0.6344	63.44%
P-glycoprotein substrate	+	0.5837	58.37%
CYP3A4 substrate	+	0.7289	72.89%
CYP2C9 substrate	-	0.7878	78.78%
CYP2D6 substrate	-	0.8346	83.46%
CYP3A4 inhibition	-	0.9485	94.85%
CYP2C9 inhibition	-	0.8228	82.28%
CYP2C19 inhibition	-	0.8287	82.87%
CYP2D6 inhibition	-	0.9313	93.13%
CYP1A2 inhibition	-	0.8528	85.28%
CYP2C8 inhibition	+	0.5708	57.08%
CYP inhibitory promiscuity	-	0.9146	91.46%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6842	68.42%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9295	92.95%
Skin irritation	-	0.5936	59.36%
Skin corrosion	-	0.9476	94.76%
Ames mutagenesis	-	0.5410	54.10%
Human Ether-a-go-go-Related Gene inhibition	+	0.7297	72.97%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7548	75.48%
skin sensitisation	-	0.8782	87.82%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8957	89.57%
Acute Oral Toxicity (c)	I	0.5457	54.57%
Estrogen receptor binding	+	0.6820	68.20%
Androgen receptor binding	+	0.6514	65.14%
Thyroid receptor binding	-	0.5667	56.67%
Glucocorticoid receptor binding	+	0.5930	59.30%
Aromatase binding	+	0.6124	61.24%
PPAR gamma	+	0.6278	62.78%
Honey bee toxicity	-	0.6529	65.29%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9603	96.03%

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	99.62%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.15%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	96.56%	95.58%
CHEMBL226	P30542	Adenosine A1 receptor	96.25%	95.93%
CHEMBL204	P00734	Thrombin	96.24%	96.01%
CHEMBL2179	P04062	Beta-glucocerebrosidase	95.59%	85.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.22%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	94.21%	89.05%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.11%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.53%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.72%	96.61%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.09%	92.86%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.74%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.36%	95.89%
CHEMBL233	P35372	Mu opioid receptor	89.85%	97.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.67%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	89.35%	98.10%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.28%	82.69%
CHEMBL4302	P08183	P-glycoprotein 1	86.44%	92.98%
CHEMBL2581	P07339	Cathepsin D	85.76%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.47%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.07%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.43%	97.14%
CHEMBL4581	P52732	Kinesin-like protein 1	83.30%	93.18%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.13%	92.78%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.04%	96.47%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.20%	95.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.85%	98.05%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.14%	83.10%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.47%	100.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.32%	95.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.00%	91.03%

Plants that contains it

• Eurybia conspicua

Cross-Links

• PubChem: 163029774
• LOTUS: LTS0247766
• wikiData: Q105254111