3-[14-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Details

• Internal ID: 91515a97-17b5-43d0-99e5-fe9f9fcde600
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 3-[14-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC=C5C6=CC(=O)OC6)O)C)C)OC)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC=C5C6=CC(=O)OC6)O)C)C)OC)O
• InChI: InChI=1S/C30H44O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h9,13,17,19-20,22-24,26-27,32-33H,5-8,10-12,14-16H2,1-4H3
• InChI Key: GYHJUCGZRYCVFH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₇
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.30870374 g/mol
• Topological Polar Surface Area (TPSA): 94.40 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.06
• H-Bond Acceptor: 7
• 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	+	0.9798	97.98%
Caco-2	-	0.7136	71.36%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8327	83.27%
OATP2B1 inhibitior	-	0.7117	71.17%
OATP1B1 inhibitior	+	0.9064	90.64%
OATP1B3 inhibitior	+	0.9669	96.69%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8000	80.00%
P-glycoprotein inhibitior	+	0.5917	59.17%
P-glycoprotein substrate	+	0.7827	78.27%
CYP3A4 substrate	+	0.7240	72.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9037	90.37%
CYP3A4 inhibition	-	0.8680	86.80%
CYP2C9 inhibition	-	0.9034	90.34%
CYP2C19 inhibition	-	0.9307	93.07%
CYP2D6 inhibition	-	0.9449	94.49%
CYP1A2 inhibition	-	0.8908	89.08%
CYP2C8 inhibition	-	0.6808	68.08%
CYP inhibitory promiscuity	-	0.9083	90.83%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4946	49.46%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9410	94.10%
Skin irritation	+	0.4908	49.08%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.5979	59.79%
Human Ether-a-go-go-Related Gene inhibition	+	0.7245	72.45%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.6051	60.51%
skin sensitisation	-	0.9088	90.88%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6318	63.18%
Acute Oral Toxicity (c)	I	0.7754	77.54%
Estrogen receptor binding	+	0.7689	76.89%
Androgen receptor binding	+	0.8049	80.49%
Thyroid receptor binding	+	0.5487	54.87%
Glucocorticoid receptor binding	+	0.8206	82.06%
Aromatase binding	+	0.7415	74.15%
PPAR gamma	+	0.5277	52.77%
Honey bee toxicity	-	0.5983	59.83%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9566	95.66%

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	97.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.03%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.90%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	94.19%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.16%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.09%	94.45%
CHEMBL1871	P10275	Androgen Receptor	91.36%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.73%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	90.62%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.40%	92.94%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.06%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.95%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.93%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.53%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.79%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.15%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.78%	97.14%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.37%	94.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.99%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.32%	94.00%

Plants that contains it

• Adenium obesum
• Cryptostegia grandiflora
• Nerium oleander
• Pentalinon luteum

Cross-Links

• PubChem: 13370872
• LOTUS: LTS0171228
• wikiData: Q105023752