[4,5-Dihydroxy-2-(hydroxymethyl)-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-3-yl] 2-[3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate

Details

• Internal ID: 0d1108f9-52ec-4300-bd4a-d47455b9dd23
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-3-yl] 2-[3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate
• InChI: InChI=1S/C36H42O13/c1-16-9-24(39)27-22(13-37)7-5-20(11-35(16,27)45)18(3)32(43)48-31-26(14-38)47-34(30(42)29(31)41)46-15-23-8-6-21-12-36(49-33(44)19(21)4)17(2)10-25(40)28(23)36/h9-10,20-21,26,29-31,34,37-38,41-42,45H,3-8,11-15H2,1-2H3
• InChI Key: ZEETYDSXZRFRER-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₂O₁₃
• Molecular Weight: 682.70 g/mol
• Exact Mass: 682.26254139 g/mol
• Topological Polar Surface Area (TPSA): 206.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): 0.74
• H-Bond Acceptor: 13
• H-Bond Donor: 5
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8260	82.60%
Caco-2	-	0.8653	86.53%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8387	83.87%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.8558	85.58%
OATP1B3 inhibitior	+	0.9258	92.58%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7401	74.01%
BSEP inhibitior	+	0.5629	56.29%
P-glycoprotein inhibitior	+	0.7226	72.26%
P-glycoprotein substrate	+	0.5540	55.40%
CYP3A4 substrate	+	0.7216	72.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8928	89.28%
CYP3A4 inhibition	-	0.8892	88.92%
CYP2C9 inhibition	-	0.8901	89.01%
CYP2C19 inhibition	-	0.8828	88.28%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	-	0.8627	86.27%
CYP2C8 inhibition	+	0.6796	67.96%
CYP inhibitory promiscuity	-	0.9647	96.47%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6490	64.90%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9084	90.84%
Skin irritation	-	0.5911	59.11%
Skin corrosion	-	0.9347	93.47%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4378	43.78%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.6309	63.09%
skin sensitisation	-	0.8773	87.73%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6585	65.85%
Acute Oral Toxicity (c)	III	0.3667	36.67%
Estrogen receptor binding	+	0.7936	79.36%
Androgen receptor binding	+	0.7258	72.58%
Thyroid receptor binding	-	0.5166	51.66%
Glucocorticoid receptor binding	+	0.6143	61.43%
Aromatase binding	+	0.6754	67.54%
PPAR gamma	+	0.6945	69.45%
Honey bee toxicity	-	0.7155	71.55%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9612	96.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.35%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.96%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.19%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	95.69%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.36%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.00%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	89.97%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.15%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.20%	96.61%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.27%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.23%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.13%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.76%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.42%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.16%	94.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.98%	93.04%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.08%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.80%	95.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.22%	89.67%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.02%	94.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.69%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.57%	92.62%

Plants that contains it

• Leontodon hispidus

Cross-Links

• PubChem: 75071997
• LOTUS: LTS0022281
• wikiData: Q105373140