Emmotin D

Details

• Internal ID: 141814fb-bc5b-4e79-ad74-63d3e04d10ff
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 11-hydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one
• SMILES (Canonical): CC1=C2C=C(C(=C3C2=C(C=C1)C(=O)O3)O)C(C)(C)O
• SMILES (Isomeric): CC1=C2C=C(C(=C3C2=C(C=C1)C(=O)O3)O)C(C)(C)O
• InChI: InChI=1S/C15H14O4/c1-7-4-5-8-11-9(7)6-10(15(2,3)18)12(16)13(11)19-14(8)17/h4-6,16,18H,1-3H3
• InChI Key: NRYQRYXWSGRVBE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.61
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 53915-47-2
• EMMOTIN D
• DTXSID40319168
• NSC-340568

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9719	97.19%
Caco-2	+	0.5692	56.92%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6863	68.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8787	87.87%
OATP1B3 inhibitior	+	0.7943	79.43%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5587	55.87%
P-glycoprotein inhibitior	-	0.9023	90.23%
P-glycoprotein substrate	-	0.8522	85.22%
CYP3A4 substrate	+	0.5253	52.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8238	82.38%
CYP3A4 inhibition	-	0.7507	75.07%
CYP2C9 inhibition	-	0.5214	52.14%
CYP2C19 inhibition	-	0.7795	77.95%
CYP2D6 inhibition	-	0.8574	85.74%
CYP1A2 inhibition	+	0.7528	75.28%
CYP2C8 inhibition	+	0.5133	51.33%
CYP inhibitory promiscuity	+	0.5777	57.77%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4521	45.21%
Eye corrosion	-	0.9913	99.13%
Eye irritation	+	0.9735	97.35%
Skin irritation	-	0.6964	69.64%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	+	0.6336	63.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.8142	81.42%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6927	69.27%
skin sensitisation	-	0.8045	80.45%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7758	77.58%
Acute Oral Toxicity (c)	III	0.6213	62.13%
Estrogen receptor binding	+	0.7687	76.87%
Androgen receptor binding	+	0.5677	56.77%
Thyroid receptor binding	+	0.5582	55.82%
Glucocorticoid receptor binding	+	0.8268	82.68%
Aromatase binding	+	0.6291	62.91%
PPAR gamma	+	0.7368	73.68%
Honey bee toxicity	-	0.9569	95.69%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9856	98.56%

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	98.82%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.67%	91.49%
CHEMBL2581	P07339	Cathepsin D	98.04%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	96.95%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.79%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	94.48%	90.93%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	94.40%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.76%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.49%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.10%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.27%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.52%	99.15%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.27%	100.00%

Plants that contains it

• Emmotum nitens

Cross-Links

• PubChem: 334699
• LOTUS: LTS0152677
• wikiData: Q82075488