(+/-)-Domesticine

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	fb97ab3f-1ad5-4e43-baed-670e9cb9d395
Taxonomy	Alkaloids and derivatives > Aporphines
IUPAC Name	18-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-19-ol
SMILES (Canonical)	CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)O)OC
SMILES (Isomeric)	CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)O)OC
InChI	InChI=1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3
InChI Key	ZMNSHBTYBQNBPV-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₉H₁₉NO₄
Molecular Weight	325.40 g/mol
Exact Mass	325.13140809 g/mol
Topological Polar Surface Area (TPSA)	51.20 Å²
XlogP	2.90
Atomic LogP (AlogP)	2.88
H-Bond Acceptor	5
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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(+/-)-Domesticine

Domesticine, (+/-)-

Domesticine DL-form [MI]

UNII-53U5HZ08NI

NSC-302341

53U5HZ08NI

2-Methoxy-9,10-(methylenedioxy)aporphin-1-ol

4H-Benzo(de)(1,3)benzodioxolo(5,6-g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2-methoxy-6-methyl-

NSC 302341

24316-05-0

There are more than 10 synonyms. If you wish to see them all click here.

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	+	0.9327	93.27%
Caco-2	+	0.8104	81.04%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.4444	44.44%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8878	88.78%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.5691	56.91%
P-glycoprotein inhibitior	-	0.8341	83.41%
P-glycoprotein substrate	-	0.7229	72.29%
CYP3A4 substrate	+	0.6234	62.34%
CYP2C9 substrate	-	0.6106	61.06%
CYP2D6 substrate	+	0.6924	69.24%
CYP3A4 inhibition	+	0.5887	58.87%
CYP2C9 inhibition	-	0.8908	89.08%
CYP2C19 inhibition	+	0.6242	62.42%
CYP2D6 inhibition	+	0.8177	81.77%
CYP1A2 inhibition	+	0.5485	54.85%
CYP2C8 inhibition	-	0.7473	74.73%
CYP inhibitory promiscuity	-	0.6472	64.72%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6205	62.05%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9686	96.86%
Skin irritation	-	0.7863	78.63%
Skin corrosion	-	0.9464	94.64%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4138	41.38%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.8074	80.74%
skin sensitisation	-	0.8639	86.39%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7872	78.72%
Acute Oral Toxicity (c)	III	0.7478	74.78%
Estrogen receptor binding	+	0.7051	70.51%
Androgen receptor binding	-	0.5678	56.78%
Thyroid receptor binding	+	0.6520	65.20%
Glucocorticoid receptor binding	+	0.8372	83.72%
Aromatase binding	+	0.5477	54.77%
PPAR gamma	+	0.8054	80.54%
Honey bee toxicity	-	0.8623	86.23%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9183	91.83%

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	98.57%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.03%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.97%	98.95%
CHEMBL2056	P21728	Dopamine D1 receptor	93.02%	91.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.23%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.50%	92.62%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.96%	93.40%
CHEMBL3438	Q05513	Protein kinase C zeta	89.94%	88.48%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.53%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.48%	85.14%
CHEMBL217	P14416	Dopamine D2 receptor	88.79%	95.62%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	88.49%	96.86%
CHEMBL4208	P20618	Proteasome component C5	88.33%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.00%	86.33%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	87.64%	91.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.45%	89.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	86.97%	82.67%
CHEMBL1951	P21397	Monoamine oxidase A	86.70%	91.49%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.84%	95.78%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	85.56%	90.95%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.06%	82.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.61%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.98%	89.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.39%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.13%	90.71%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	83.02%	95.34%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.71%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.34%	99.17%
CHEMBL5747	Q92793	CREB-binding protein	81.17%	95.12%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.11%	89.50%

Plants that contains it

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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.

Cassytha pubescens

Corydalis cava

Corydalis gortschakovii

Nandina domestica