[(1S,5E,7R,10R,11Z,14R,16S)-11-ethylidene-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl] 2-(hydroxymethyl)prop-2-enoate

Details

• Internal ID: 2f0856a7-fa72-44b7-b4d2-9b9f825ead15
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: [(1S,5E,7R,10R,11Z,14R,16S)-11-ethylidene-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl] 2-(hydroxymethyl)prop-2-enoate
• InChI: InChI=1S/C23H26O9/c1-6-14-19(27)31-21(5)10-16(29-17(25)12(2)11-24)23-13(3)18(26)30-15(23)9-20(4,28)7-8-22(14,21)32-23/h6,9,16,24,28H,2-3,7-8,10-11H2,1,4-5H3/b14-6+,15-9+/t16-,20+,21+,22+,23+/m0/s1
• InChI Key: FNUSHDMDOXMXEA-ZHQKWMAKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₉
• Molecular Weight: 446.40 g/mol
• Exact Mass: 446.15768240 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.15
• H-Bond Acceptor: 9
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9718	97.18%
Caco-2	-	0.5845	58.45%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8451	84.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8561	85.61%
OATP1B3 inhibitior	+	0.9138	91.38%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6636	66.36%
BSEP inhibitior	+	0.6369	63.69%
P-glycoprotein inhibitior	-	0.4921	49.21%
P-glycoprotein substrate	-	0.5698	56.98%
CYP3A4 substrate	+	0.6838	68.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8741	87.41%
CYP3A4 inhibition	+	0.5239	52.39%
CYP2C9 inhibition	-	0.8438	84.38%
CYP2C19 inhibition	-	0.9475	94.75%
CYP2D6 inhibition	-	0.9585	95.85%
CYP1A2 inhibition	-	0.8532	85.32%
CYP2C8 inhibition	+	0.5373	53.73%
CYP inhibitory promiscuity	-	0.9539	95.39%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4877	48.77%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.8698	86.98%
Skin irritation	+	0.5910	59.10%
Skin corrosion	-	0.9290	92.90%
Ames mutagenesis	-	0.5070	50.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4728	47.28%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6101	61.01%
skin sensitisation	-	0.9115	91.15%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5191	51.91%
Acute Oral Toxicity (c)	III	0.4677	46.77%
Estrogen receptor binding	+	0.7110	71.10%
Androgen receptor binding	+	0.6863	68.63%
Thyroid receptor binding	+	0.6405	64.05%
Glucocorticoid receptor binding	+	0.7295	72.95%
Aromatase binding	+	0.6652	66.52%
PPAR gamma	+	0.7189	71.89%
Honey bee toxicity	-	0.8611	86.11%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9679	96.79%

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	98.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.86%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.81%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.51%	99.23%
CHEMBL2581	P07339	Cathepsin D	87.49%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.04%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.23%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.03%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.59%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101621010
• LOTUS: LTS0233630
• wikiData: Q104998546