N-methyl-2-[3,3,13-trimethyl-18-[2-(methylamino)ethyl]-4,14-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,15(20),16,18-hexaen-8-yl]ethanamine

Details

• Internal ID: cd554768-ef60-4b8b-9954-29a05fc0a07e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: N-methyl-2-[3,3,13-trimethyl-18-[2-(methylamino)ethyl]-4,14-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-5(10),6,8,15(20),16,18-hexaen-8-yl]ethanamine
• SMILES (Canonical): CC1(C2C(CC3(CC2C4=C(O3)C=CC(=C4)CCNC)C)C5=C(O1)C=CC(=C5)CCNC)C
• SMILES (Isomeric): CC1(C2C(CC3(CC2C4=C(O3)C=CC(=C4)CCNC)C)C5=C(O1)C=CC(=C5)CCNC)C
• InChI: InChI=1S/C28H38N2O2/c1-27(2)26-22(20-14-18(10-12-29-4)6-8-24(20)31-27)16-28(3)17-23(26)21-15-19(11-13-30-5)7-9-25(21)32-28/h6-9,14-15,22-23,26,29-30H,10-13,16-17H2,1-5H3
• InChI Key: VYBLOJHOHMSDQE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈N₂O₂
• Molecular Weight: 434.60 g/mol
• Exact Mass: 434.293328459 g/mol
• Topological Polar Surface Area (TPSA): 42.50 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.81
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9862	98.62%
Caco-2	-	0.5565	55.65%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4815	48.15%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.8869	88.69%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9843	98.43%
P-glycoprotein inhibitior	+	0.8930	89.30%
P-glycoprotein substrate	+	0.5936	59.36%
CYP3A4 substrate	+	0.6138	61.38%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	+	0.6957	69.57%
CYP3A4 inhibition	-	0.9113	91.13%
CYP2C9 inhibition	-	0.9155	91.55%
CYP2C19 inhibition	-	0.8513	85.13%
CYP2D6 inhibition	-	0.5680	56.80%
CYP1A2 inhibition	-	0.7524	75.24%
CYP2C8 inhibition	+	0.7576	75.76%
CYP inhibitory promiscuity	-	0.9377	93.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6925	69.25%
Eye corrosion	-	0.9797	97.97%
Eye irritation	-	0.9606	96.06%
Skin irritation	-	0.7475	74.75%
Skin corrosion	-	0.8659	86.59%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7815	78.15%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.7443	74.43%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7986	79.86%
Acute Oral Toxicity (c)	III	0.5889	58.89%
Estrogen receptor binding	+	0.7166	71.66%
Androgen receptor binding	+	0.7989	79.89%
Thyroid receptor binding	+	0.7260	72.60%
Glucocorticoid receptor binding	+	0.7714	77.14%
Aromatase binding	+	0.6284	62.84%
PPAR gamma	+	0.6696	66.96%
Honey bee toxicity	-	0.7954	79.54%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.6928	69.28%

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	97.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.36%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.34%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.40%	95.17%
CHEMBL226	P30542	Adenosine A1 receptor	88.47%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.23%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.74%	97.09%
CHEMBL4208	P20618	Proteasome component C5	86.34%	90.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.72%	85.30%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.26%	95.83%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.13%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.60%	95.89%
CHEMBL1914	P06276	Butyrylcholinesterase	83.38%	95.00%
CHEMBL240	Q12809	HERG	82.87%	89.76%
CHEMBL255	P29275	Adenosine A2b receptor	82.48%	98.59%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.39%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	82.22%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.07%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.65%	96.38%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.76%	94.80%

Plants that contains it

• Zanthoxylum spinosum

Cross-Links

• PubChem: 14635642
• LOTUS: LTS0176863
• wikiData: Q105298875