CID 10998704

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	0209c118-fb82-4ade-a61c-02406aed49ce
Taxonomy	Organoheterocyclic compounds > Dioxanes > 1,3-dioxanes
IUPAC Name	methyl (1S,3S,7R,8R,9R)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate
SMILES (Canonical)	CC1C2C3CC(O1)OC2OC=C3C(=O)OC
SMILES (Isomeric)	C[C@@H]1[C@H]2[C@H]3C[C@@H](O1)O[C@@H]2OC=C3C(=O)OC
InChI	InChI=1S/C11H14O5/c1-5-9-6-3-8(15-5)16-11(9)14-4-7(6)10(12)13-2/h4-6,8-9,11H,3H2,1-2H3/t5-,6+,8+,9+,11+/m1/s1
InChI Key	QGBCGMGBGAHJIT-QQYGPLNESA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₁H₁₄O₅
Molecular Weight	226.23 g/mol
Exact Mass	226.08412354 g/mol
Topological Polar Surface Area (TPSA)	54.00 Å²
XlogP	0.80
Atomic LogP (AlogP)	0.80
H-Bond Acceptor	5
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9829	98.29%
Caco-2	+	0.6538	65.38%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6393	63.93%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8462	84.62%
OATP1B3 inhibitior	+	0.9477	94.77%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8877	88.77%
P-glycoprotein inhibitior	-	0.9187	91.87%
P-glycoprotein substrate	-	0.8562	85.62%
CYP3A4 substrate	+	0.5680	56.80%
CYP2C9 substrate	-	0.8035	80.35%
CYP2D6 substrate	-	0.8582	85.82%
CYP3A4 inhibition	+	0.6033	60.33%
CYP2C9 inhibition	-	0.8239	82.39%
CYP2C19 inhibition	-	0.6513	65.13%
CYP2D6 inhibition	-	0.8936	89.36%
CYP1A2 inhibition	-	0.5821	58.21%
CYP2C8 inhibition	-	0.7700	77.00%
CYP inhibitory promiscuity	+	0.7196	71.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8313	83.13%
Carcinogenicity (trinary)	Non-required	0.5997	59.97%
Eye corrosion	-	0.9212	92.12%
Eye irritation	+	0.6901	69.01%
Skin irritation	-	0.7003	70.03%
Skin corrosion	-	0.9767	97.67%
Ames mutagenesis	+	0.5546	55.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4690	46.90%
Micronuclear	+	0.5001	50.01%
Hepatotoxicity	+	0.5534	55.34%
skin sensitisation	-	0.6187	61.87%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5806	58.06%
Acute Oral Toxicity (c)	III	0.5241	52.41%
Estrogen receptor binding	-	0.7682	76.82%
Androgen receptor binding	-	0.6881	68.81%
Thyroid receptor binding	-	0.6331	63.31%
Glucocorticoid receptor binding	-	0.7348	73.48%
Aromatase binding	-	0.8236	82.36%
PPAR gamma	-	0.6554	65.54%
Honey bee toxicity	-	0.8938	89.38%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.3932	39.32%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.39%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	96.09%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.49%	91.11%
CHEMBL4208	P20618	Proteasome component C5	88.26%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.75%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.60%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.84%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.34%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	80.88%	94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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