10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1,19-dien-16-one

Details

• Internal ID: e99f9778-14f7-4268-ae6d-db30366fd88e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: 10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1,19-dien-16-one
• InChI: InChI=1S/C30H38O10/c1-14-9-21(36-4)30(35)26(38-14)39-19-11-16-5-6-18-23(27(16,2)12-20(19)40-30)24(32)25(33)28(3)17(7-8-29(18,28)34)15-10-22(31)37-13-15/h7,10-11,14,18-21,23,25-26,33-35H,5-6,8-9,12-13H2,1-4H3
• InChI Key: MHUGJDPSFLJOSZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₁₀
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.24649740 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 10
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9641	96.41%
Caco-2	-	0.7939	79.39%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8389	83.89%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.8453	84.53%
OATP1B3 inhibitior	+	0.9798	97.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8114	81.14%
BSEP inhibitior	+	0.9624	96.24%
P-glycoprotein inhibitior	+	0.6931	69.31%
P-glycoprotein substrate	+	0.7218	72.18%
CYP3A4 substrate	+	0.7290	72.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9027	90.27%
CYP3A4 inhibition	-	0.8524	85.24%
CYP2C9 inhibition	-	0.9093	90.93%
CYP2C19 inhibition	-	0.9519	95.19%
CYP2D6 inhibition	-	0.9460	94.60%
CYP1A2 inhibition	-	0.9335	93.35%
CYP2C8 inhibition	+	0.7360	73.60%
CYP inhibitory promiscuity	-	0.9278	92.78%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4522	45.22%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9385	93.85%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9320	93.20%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6271	62.71%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.9160	91.60%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6428	64.28%
Acute Oral Toxicity (c)	I	0.7809	78.09%
Estrogen receptor binding	+	0.7953	79.53%
Androgen receptor binding	+	0.7721	77.21%
Thyroid receptor binding	+	0.5748	57.48%
Glucocorticoid receptor binding	+	0.8029	80.29%
Aromatase binding	+	0.7468	74.68%
PPAR gamma	+	0.6278	62.78%
Honey bee toxicity	-	0.5976	59.76%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9666	96.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.05%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.79%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.40%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.37%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.72%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.10%	86.33%
CHEMBL1871	P10275	Androgen Receptor	92.01%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.60%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.54%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.52%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.18%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.13%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.11%	97.14%
CHEMBL301	P24941	Cyclin-dependent kinase 2	88.04%	91.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.70%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.09%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.05%	98.95%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	85.39%	94.78%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.47%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.19%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.23%	96.77%
CHEMBL4072	P07858	Cathepsin B	82.10%	93.67%
CHEMBL4208	P20618	Proteasome component C5	81.22%	90.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.02%	93.40%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.82%	92.62%

Plants that contains it

• Anodendron affine

Cross-Links

• PubChem: 73819896
• LOTUS: LTS0152977
• wikiData: Q105164158