Subincanadine F

Details

• Internal ID: c73a74d3-d66d-45fb-9fe9-3cee7b6e1014
• Taxonomy: Organoheterocyclic compounds > Pyrroloazepines
• IUPAC Name: (15E)-15-ethylidene-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraen-16-one
• InChI: InChI=1S/C17H18N2O/c1-2-11-9-19-8-7-13-12-5-3-4-6-15(12)18-16(13)14(10-19)17(11)20/h2-6,14,18H,7-10H2,1H3/b11-2+
• InChI Key: WZWXMJANTBJTEQ-BIIKFXOESA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈N₂O
• Molecular Weight: 266.34 g/mol
• Exact Mass: 266.141913202 g/mol
• Topological Polar Surface Area (TPSA): 36.10 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• (15E)-15-Ethylidene-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraen-16-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.9222	92.22%
Blood Brain Barrier	+	0.9167	91.67%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7010	70.10%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.8882	88.82%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.7250	72.50%
BSEP inhibitior	+	0.6281	62.81%
P-glycoprotein inhibitior	-	0.6859	68.59%
P-glycoprotein substrate	-	0.7253	72.53%
CYP3A4 substrate	+	0.6316	63.16%
CYP2C9 substrate	-	0.7957	79.57%
CYP2D6 substrate	-	0.7159	71.59%
CYP3A4 inhibition	+	0.6134	61.34%
CYP2C9 inhibition	-	0.6611	66.11%
CYP2C19 inhibition	-	0.7395	73.95%
CYP2D6 inhibition	+	0.5626	56.26%
CYP1A2 inhibition	+	0.5908	59.08%
CYP2C8 inhibition	-	0.8579	85.79%
CYP inhibitory promiscuity	+	0.6674	66.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6979	69.79%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9901	99.01%
Skin irritation	-	0.7341	73.41%
Skin corrosion	-	0.9324	93.24%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8177	81.77%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8588	85.88%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5509	55.09%
Acute Oral Toxicity (c)	II	0.5402	54.02%
Estrogen receptor binding	-	0.5967	59.67%
Androgen receptor binding	+	0.6151	61.51%
Thyroid receptor binding	-	0.5603	56.03%
Glucocorticoid receptor binding	+	0.6350	63.50%
Aromatase binding	+	0.5646	56.46%
PPAR gamma	-	0.5431	54.31%
Honey bee toxicity	-	0.9268	92.68%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9364	93.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.76%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.26%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.20%	93.40%
CHEMBL3310	Q96DB2	Histone deacetylase 11	92.86%	88.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.80%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.84%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.35%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.16%	89.00%
CHEMBL2535	P11166	Glucose transporter	87.07%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.85%	94.45%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.88%	96.39%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.23%	95.89%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	81.53%	95.48%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.36%	97.09%

Plants that contains it

• Aspidosperma subincanum

Cross-Links

• PubChem: 15948057
• LOTUS: LTS0045106
• wikiData: Q105323590