quassidine D

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	bf2f61e8-3059-41ff-9089-f898e0ebabba
Taxonomy	Alkaloids and derivatives > Harmala alkaloids
IUPAC Name	4,8-dimethoxy-1-[3-methoxy-3-(9H-pyrido[3,4-b]indol-1-yl)propyl]-9H-pyrido[3,4-b]indole
SMILES (Canonical)	COC1=CC=CC2=C1NC3=C2C(=CN=C3CCC(C4=NC=CC5=C4NC6=CC=CC=C56)OC)OC
SMILES (Isomeric)	COC1=CC=CC2=C1NC3=C2C(=CN=C3CCC(C4=NC=CC5=C4NC6=CC=CC=C56)OC)OC
InChI	InChI=1S/C28H26N4O3/c1-33-21-10-6-8-18-24-23(35-3)15-30-20(27(24)32-25(18)21)11-12-22(34-2)28-26-17(13-14-29-28)16-7-4-5-9-19(16)31-26/h4-10,13-15,22,31-32H,11-12H2,1-3H3
InChI Key	PWYKKQVFQMAMNL-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₂₈H₂₆N₄O₃
Molecular Weight	466.50 g/mol
Exact Mass	466.20049070 g/mol
Topological Polar Surface Area (TPSA)	85.00 Å²
XlogP	4.70
Atomic LogP (AlogP)	6.08
H-Bond Acceptor	5
H-Bond Donor	2
Rotatable Bonds	7

Synonyms

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CHEMBL1087137

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	+	0.9919	99.19%
Caco-2	-	0.5510	55.10%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8014	80.14%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9062	90.62%
OATP1B3 inhibitior	+	0.9315	93.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9741	97.41%
P-glycoprotein inhibitior	+	0.8987	89.87%
P-glycoprotein substrate	+	0.7841	78.41%
CYP3A4 substrate	+	0.6937	69.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4242	42.42%
CYP3A4 inhibition	-	0.7221	72.21%
CYP2C9 inhibition	-	0.8516	85.16%
CYP2C19 inhibition	-	0.5705	57.05%
CYP2D6 inhibition	-	0.5934	59.34%
CYP1A2 inhibition	+	0.6800	68.00%
CYP2C8 inhibition	+	0.8349	83.49%
CYP inhibitory promiscuity	+	0.8207	82.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6079	60.79%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9370	93.70%
Skin irritation	-	0.8080	80.80%
Skin corrosion	-	0.9341	93.41%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8955	89.55%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5324	53.24%
skin sensitisation	-	0.8965	89.65%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.5157	51.57%
Acute Oral Toxicity (c)	III	0.6549	65.49%
Estrogen receptor binding	+	0.8897	88.97%
Androgen receptor binding	+	0.8142	81.42%
Thyroid receptor binding	+	0.8054	80.54%
Glucocorticoid receptor binding	+	0.8679	86.79%
Aromatase binding	+	0.6488	64.88%
PPAR gamma	+	0.7689	76.89%
Honey bee toxicity	-	0.6828	68.28%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	-	0.7697	76.97%

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	98.84%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	97.29%	93.99%
CHEMBL1907	P15144	Aminopeptidase N	96.74%	93.31%
CHEMBL5747	Q92793	CREB-binding protein	96.08%	95.12%
CHEMBL255	P29275	Adenosine A2b receptor	94.67%	98.59%
CHEMBL2581	P07339	Cathepsin D	94.09%	98.95%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.95%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.99%	94.00%
CHEMBL2535	P11166	Glucose transporter	90.49%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.03%	86.33%
CHEMBL1914	P06276	Butyrylcholinesterase	89.97%	95.00%
CHEMBL1937	Q92769	Histone deacetylase 2	89.94%	94.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.58%	96.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.92%	88.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.15%	85.14%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	86.81%	89.44%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	86.03%	85.49%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	85.87%	95.71%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	85.52%	94.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.11%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.71%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.42%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.31%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.28%	95.50%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	83.24%	95.48%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.18%	96.67%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.00%	97.23%
CHEMBL1781	P11387	DNA topoisomerase I	82.98%	97.00%
CHEMBL3524	P56524	Histone deacetylase 4	82.87%	92.97%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.07%	89.00%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	82.06%	99.23%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.67%	96.00%
CHEMBL2885	P07451	Carbonic anhydrase III	81.54%	87.45%
CHEMBL4302	P08183	P-glycoprotein 1	81.14%	92.98%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.00%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.82%	94.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.70%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.59%	94.08%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.22%	96.39%

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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