3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Details

• Internal ID: ceb63599-ee19-4e2d-9fae-321fd2830ba0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• InChI: InChI=1S/C30H42O8/c1-16-27(33)23(35-4)14-26(37-16)38-19-7-9-28(2)18(12-19)5-6-21-22(28)13-24(31)29(3)20(8-10-30(21,29)34)17-11-25(32)36-15-17/h11,13,16,18-21,23,26-27,33-34H,5-10,12,14-15H2,1-4H3/t16-,18+,19-,20+,21+,23-,26-,27-,28-,29-,30-/m0/s1
• InChI Key: XDINVKJVUMOLAN-IHHPVCIFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₈
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.28796829 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 3.24
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9819	98.19%
Caco-2	-	0.7486	74.86%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8734	87.34%
OATP2B1 inhibitior	-	0.7174	71.74%
OATP1B1 inhibitior	+	0.9313	93.13%
OATP1B3 inhibitior	+	0.9801	98.01%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7864	78.64%
BSEP inhibitior	+	0.9318	93.18%
P-glycoprotein inhibitior	+	0.7073	70.73%
P-glycoprotein substrate	+	0.7786	77.86%
CYP3A4 substrate	+	0.6792	67.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9050	90.50%
CYP3A4 inhibition	-	0.8115	81.15%
CYP2C9 inhibition	-	0.9014	90.14%
CYP2C19 inhibition	-	0.9519	95.19%
CYP2D6 inhibition	-	0.9524	95.24%
CYP1A2 inhibition	-	0.9079	90.79%
CYP2C8 inhibition	-	0.7643	76.43%
CYP inhibitory promiscuity	-	0.9405	94.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Danger	0.4657	46.57%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9385	93.85%
Skin irritation	+	0.5262	52.62%
Skin corrosion	-	0.9342	93.42%
Ames mutagenesis	-	0.6079	60.79%
Human Ether-a-go-go-Related Gene inhibition	-	0.4021	40.21%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.7426	74.26%
skin sensitisation	-	0.9187	91.87%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.5560	55.60%
Acute Oral Toxicity (c)	I	0.8103	81.03%
Estrogen receptor binding	+	0.7794	77.94%
Androgen receptor binding	+	0.7611	76.11%
Thyroid receptor binding	-	0.5326	53.26%
Glucocorticoid receptor binding	+	0.7818	78.18%
Aromatase binding	+	0.6622	66.22%
PPAR gamma	+	0.5651	56.51%
Honey bee toxicity	-	0.7241	72.41%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9726	97.26%

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	97.71%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.97%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.21%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.04%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.65%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.96%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.86%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.44%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.28%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.40%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.16%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.44%	97.14%
CHEMBL2581	P07339	Cathepsin D	86.20%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.72%	99.23%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.61%	97.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.53%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.48%	95.93%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.17%	85.94%
CHEMBL5255	O00206	Toll-like receptor 4	82.14%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.18%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.38%	89.00%

Plants that contains it

• Lagerstroemia indica

Cross-Links

• PubChem: 6325039
• NPASS: NPC51044