Secocularidine

Details

• Internal ID: dc43a599-fd82-46e0-9b82-2e7d3120b10a
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 7-[2-(dimethylamino)ethyl]-2,3-dimethoxybenzo[b][1]benzoxepin-10-ol
• SMILES (Canonical): CN(C)CCC1=C2C=CC3=CC(=C(C=C3OC2=C(C=C1)O)OC)OC
• SMILES (Isomeric): CN(C)CCC1=C2C=CC3=CC(=C(C=C3OC2=C(C=C1)O)OC)OC
• InChI: InChI=1S/C20H23NO4/c1-21(2)10-9-13-6-8-16(22)20-15(13)7-5-14-11-18(23-3)19(24-4)12-17(14)25-20/h5-8,11-12,22H,9-10H2,1-4H3
• InChI Key: DBGGUODEECPLSS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₃NO₄
• Molecular Weight: 341.40 g/mol
• Exact Mass: 341.16270821 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.79
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• CHEMBL508081
• BDBM50292454

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9648	96.48%
Caco-2	+	0.8977	89.77%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4759	47.59%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.8959	89.59%
OATP1B3 inhibitior	+	0.9366	93.66%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.7497	74.97%
P-glycoprotein inhibitior	-	0.4903	49.03%
P-glycoprotein substrate	-	0.6221	62.21%
CYP3A4 substrate	+	0.6482	64.82%
CYP2C9 substrate	+	0.5901	59.01%
CYP2D6 substrate	+	0.6336	63.36%
CYP3A4 inhibition	-	0.5499	54.99%
CYP2C9 inhibition	-	0.5936	59.36%
CYP2C19 inhibition	-	0.8125	81.25%
CYP2D6 inhibition	-	0.5794	57.94%
CYP1A2 inhibition	-	0.5210	52.10%
CYP2C8 inhibition	-	0.6057	60.57%
CYP inhibitory promiscuity	-	0.8700	87.00%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8743	87.43%
Carcinogenicity (trinary)	Non-required	0.6726	67.26%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.8510	85.10%
Skin irritation	-	0.7641	76.41%
Skin corrosion	-	0.9147	91.47%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8295	82.95%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.6426	64.26%
skin sensitisation	-	0.8310	83.10%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8095	80.95%
Acute Oral Toxicity (c)	III	0.6004	60.04%
Estrogen receptor binding	+	0.8271	82.71%
Androgen receptor binding	+	0.5997	59.97%
Thyroid receptor binding	+	0.8175	81.75%
Glucocorticoid receptor binding	+	0.8092	80.92%
Aromatase binding	+	0.7237	72.37%
PPAR gamma	+	0.7011	70.11%
Honey bee toxicity	-	0.8208	82.08%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5449	54.49%
Fish aquatic toxicity	+	0.9352	93.52%

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	98.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.49%	96.09%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	93.09%	91.79%
CHEMBL2581	P07339	Cathepsin D	92.53%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.02%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.36%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.10%	89.00%
CHEMBL2535	P11166	Glucose transporter	87.76%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	87.70%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.48%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.37%	92.62%
CHEMBL4208	P20618	Proteasome component C5	84.48%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	83.03%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.63%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.16%	89.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.05%	93.99%

Plants that contains it

• Sarcocapnos crassifolia

Cross-Links

• PubChem: 44559879
• LOTUS: LTS0274140
• wikiData: Q104251734