Pycnopodioside B

Details

• Internal ID: d789da47-2816-4b8e-aac9-25d48b707a01
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• InChI: InChI=1S/C32H56O12S/c1-16(2)24(43-29-27(37)26(36)23(35)15-42-29)7-6-17(3)19-13-21(33)28-31(19,5)11-9-25-30(4)10-8-18(44-45(39,40)41)12-20(30)22(34)14-32(25,28)38/h16-29,33-38H,6-15H2,1-5H3,(H,39,40,41)/t17-,18+,19-,20-,21-,22+,23-,24+,25-,26+,27-,28-,29+,30+,31-,32+/m1/s1
• InChI Key: CTVYBBZGUXOEAT-VNGAATLESA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₆O₁₂S
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.34924839 g/mol
• Topological Polar Surface Area (TPSA): 212.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 9

Synonyms

• CHEMBL1162210

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7562	75.62%
Caco-2	-	0.8683	86.83%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4747	47.47%
OATP2B1 inhibitior	-	0.5774	57.74%
OATP1B1 inhibitior	+	0.8427	84.27%
OATP1B3 inhibitior	+	0.9191	91.91%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5945	59.45%
P-glycoprotein inhibitior	+	0.6996	69.96%
P-glycoprotein substrate	+	0.5950	59.50%
CYP3A4 substrate	+	0.7357	73.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8530	85.30%
CYP3A4 inhibition	-	0.8908	89.08%
CYP2C9 inhibition	-	0.8053	80.53%
CYP2C19 inhibition	-	0.7516	75.16%
CYP2D6 inhibition	-	0.8902	89.02%
CYP1A2 inhibition	-	0.7564	75.64%
CYP2C8 inhibition	+	0.4943	49.43%
CYP inhibitory promiscuity	-	0.9322	93.22%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.6357	63.57%
Eye corrosion	-	0.9650	96.50%
Eye irritation	-	0.9169	91.69%
Skin irritation	-	0.7654	76.54%
Skin corrosion	-	0.8793	87.93%
Ames mutagenesis	+	0.5022	50.22%
Human Ether-a-go-go-Related Gene inhibition	-	0.4095	40.95%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.6798	67.98%
skin sensitisation	-	0.8511	85.11%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8763	87.63%
Acute Oral Toxicity (c)	III	0.5893	58.93%
Estrogen receptor binding	+	0.6781	67.81%
Androgen receptor binding	+	0.6522	65.22%
Thyroid receptor binding	-	0.6169	61.69%
Glucocorticoid receptor binding	+	0.5992	59.92%
Aromatase binding	+	0.5984	59.84%
PPAR gamma	+	0.6334	63.34%
Honey bee toxicity	-	0.6422	64.22%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5455	54.55%
Fish aquatic toxicity	+	0.9813	98.13%

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	99.26%	97.25%
CHEMBL2179	P04062	Beta-glucocerebrosidase	98.35%	85.31%
CHEMBL226	P30542	Adenosine A1 receptor	97.28%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.96%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.99%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.89%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.85%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.04%	100.00%
CHEMBL2581	P07339	Cathepsin D	91.46%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.23%	97.09%
CHEMBL4302	P08183	P-glycoprotein 1	90.85%	92.98%
CHEMBL4040	P28482	MAP kinase ERK2	90.44%	83.82%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.35%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.18%	82.69%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.16%	95.58%
CHEMBL4444	P04070	Vitamin K-dependent protein C	87.18%	93.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.71%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	85.31%	91.19%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	85.27%	99.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.18%	98.05%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.84%	94.66%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.59%	97.14%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	84.53%	92.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.07%	90.71%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.03%	92.86%
CHEMBL4581	P52732	Kinesin-like protein 1	83.71%	93.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.24%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.03%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.97%	96.90%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.93%	82.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.64%	96.61%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.63%	94.33%
CHEMBL255	P29275	Adenosine A2b receptor	82.60%	98.59%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.49%	89.00%
CHEMBL233	P35372	Mu opioid receptor	81.81%	97.93%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.23%	95.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.15%	100.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.85%	95.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.22%	95.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14756415
• LOTUS: LTS0175959
• wikiData: Q104397380