17-[2,3-Dihydroxy-6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one

Details

• Internal ID: 9ffe14ec-6f21-4ea1-a5f7-8623db4b5092
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 17-[2,3-dihydroxy-6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one
• SMILES (Canonical): CC12CCC3=C(C1=CCC2C(C)(C(CCC(C)(C)OC4C(C(C(C(O4)CO)O)O)O)O)O)CC(=O)C5C3(CC(C(C5)O)O)C
• SMILES (Isomeric): CC12CCC3=C(C1=CCC2C(C)(C(CCC(C)(C)OC4C(C(C(C(O4)CO)O)O)O)O)O)CC(=O)C5C3(CC(C(C5)O)O)C
• InChI: InChI=1S/C33H52O11/c1-30(2,44-29-28(41)27(40)26(39)23(15-34)43-29)10-9-25(38)33(5,42)24-7-6-17-16-12-20(35)19-13-21(36)22(37)14-32(19,4)18(16)8-11-31(17,24)3/h6,19,21-29,34,36-42H,7-15H2,1-5H3
• InChI Key: OGSPMXRKDOGBCR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₂O₁₁
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.35096247 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): 0.63
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• 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	-	0.8379	83.79%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8474	84.74%
OATP2B1 inhibitior	-	0.5773	57.73%
OATP1B1 inhibitior	+	0.8399	83.99%
OATP1B3 inhibitior	-	0.2724	27.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6568	65.68%
BSEP inhibitior	+	0.6019	60.19%
P-glycoprotein inhibitior	+	0.6767	67.67%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.7117	71.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8756	87.56%
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	+	0.5595	55.95%
CYP inhibitory promiscuity	-	0.9107	91.07%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6947	69.47%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9277	92.77%
Skin irritation	+	0.5185	51.85%
Skin corrosion	-	0.9448	94.48%
Ames mutagenesis	-	0.7054	70.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7621	76.21%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5976	59.76%
skin sensitisation	-	0.9059	90.59%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7736	77.36%
Acute Oral Toxicity (c)	III	0.6684	66.84%
Estrogen receptor binding	+	0.7387	73.87%
Androgen receptor binding	+	0.7177	71.77%
Thyroid receptor binding	-	0.5369	53.69%
Glucocorticoid receptor binding	+	0.6455	64.55%
Aromatase binding	+	0.6908	69.08%
PPAR gamma	+	0.6010	60.10%
Honey bee toxicity	-	0.6324	63.24%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
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	99.49%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	99.44%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.23%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.82%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.37%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.03%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.83%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	93.58%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.26%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.39%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.15%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.56%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.99%	91.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.40%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.36%	96.77%
CHEMBL3401	O75469	Pregnane X receptor	85.35%	94.73%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.30%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.87%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.86%	91.07%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.68%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.63%	92.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.66%	82.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.20%	96.90%

Plants that contains it

• Pfaffia iresinoides

Cross-Links

• PubChem: 14132161
• LOTUS: LTS0255979
• wikiData: Q105191820