Dehydroanhydrolycorine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	266d9fe4-cd37-4fd2-bc79-e47ce0e40f17
Taxonomy	Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives
IUPAC Name	5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,13,15(19),16-heptaene
SMILES (Canonical)	C1C2=CC3=C(C=C2C4=CC=CC5=C4N1C=C5)OCO3
SMILES (Isomeric)	C1C2=CC3=C(C=C2C4=CC=CC5=C4N1C=C5)OCO3
InChI	InChI=1S/C16H11NO2/c1-2-10-4-5-17-8-11-6-14-15(19-9-18-14)7-13(11)12(3-1)16(10)17/h1-7H,8-9H2
InChI Key	DXWYHCCVRJSZEP-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₁₆H₁₁NO₂
Molecular Weight	249.26 g/mol
Exact Mass	249.078978594 g/mol
Topological Polar Surface Area (TPSA)	23.40 Å²
XlogP	3.10
Atomic LogP (AlogP)	3.40
H-Bond Acceptor	3
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

Top

There are no found synonyms.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9875	98.75%
Caco-2	+	0.9434	94.34%
Blood Brain Barrier	+	0.8879	88.79%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5642	56.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9504	95.04%
OATP1B3 inhibitior	+	0.9519	95.19%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6848	68.48%
BSEP inhibitior	+	0.7141	71.41%
P-glycoprotein inhibitior	-	0.7384	73.84%
P-glycoprotein substrate	-	0.8682	86.82%
CYP3A4 substrate	-	0.5669	56.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7808	78.08%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.5944	59.44%
CYP2C19 inhibition	+	0.7391	73.91%
CYP2D6 inhibition	+	0.8988	89.88%
CYP1A2 inhibition	+	0.9562	95.62%
CYP2C8 inhibition	-	0.8113	81.13%
CYP inhibitory promiscuity	+	0.9198	91.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4702	47.02%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.5359	53.59%
Skin irritation	-	0.5743	57.43%
Skin corrosion	-	0.9191	91.91%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5131	51.31%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8100	81.00%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.7132	71.32%
Acute Oral Toxicity (c)	III	0.5463	54.63%
Estrogen receptor binding	+	0.8919	89.19%
Androgen receptor binding	+	0.7799	77.99%
Thyroid receptor binding	+	0.8099	80.99%
Glucocorticoid receptor binding	+	0.7580	75.80%
Aromatase binding	+	0.8713	87.13%
PPAR gamma	+	0.7607	76.07%
Honey bee toxicity	-	0.9189	91.89%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	-	0.5873	58.73%

Targets

Top

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
CHEMBL2581	P07339	Cathepsin D	94.59%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.03%	96.77%
CHEMBL230	P35354	Cyclooxygenase-2	90.95%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.66%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.53%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.06%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	83.58%	94.73%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	82.28%	81.29%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Cleome viscosa

Dalbergia candenatensis