Tubifoline

Details

• Internal ID: 77af74e2-deba-4ea7-acd4-7a5465b01bee
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: (11R,12S,17S)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene
• InChI: InChI=1S/C18H22N2/c1-2-12-11-20-8-7-18-14-5-3-4-6-15(14)19-16(18)9-13(12)10-17(18)20/h3-6,12-13,17H,2,7-11H2,1H3/t12-,13+,17+,18?/m1/s1
• InChI Key: XIISKYLRNHKDPN-XQTYQYSGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂N₂
• Molecular Weight: 266.40 g/mol
• Exact Mass: 266.178298710 g/mol
• Topological Polar Surface Area (TPSA): 15.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9783	97.83%
Caco-2	+	0.9510	95.10%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.4064	40.64%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9210	92.10%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.5801	58.01%
P-glycoprotein inhibitior	-	0.8478	84.78%
P-glycoprotein substrate	+	0.6280	62.80%
CYP3A4 substrate	+	0.5884	58.84%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	+	0.4450	44.50%
CYP3A4 inhibition	-	0.6248	62.48%
CYP2C9 inhibition	-	0.8675	86.75%
CYP2C19 inhibition	-	0.7952	79.52%
CYP2D6 inhibition	+	0.7039	70.39%
CYP1A2 inhibition	-	0.7686	76.86%
CYP2C8 inhibition	-	0.6682	66.82%
CYP inhibitory promiscuity	-	0.5575	55.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7204	72.04%
Eye corrosion	-	0.9745	97.45%
Eye irritation	-	0.9902	99.02%
Skin irritation	-	0.7161	71.61%
Skin corrosion	-	0.7936	79.36%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8588	85.88%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5698	56.98%
skin sensitisation	-	0.7887	78.87%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.6450	64.50%
Acute Oral Toxicity (c)	III	0.6556	65.56%
Estrogen receptor binding	-	0.5745	57.45%
Androgen receptor binding	+	0.6531	65.31%
Thyroid receptor binding	-	0.5070	50.70%
Glucocorticoid receptor binding	-	0.7626	76.26%
Aromatase binding	-	0.7092	70.92%
PPAR gamma	-	0.4922	49.22%
Honey bee toxicity	-	0.8363	83.63%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9180	91.80%

Targets

Proven Targets:

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	98.51%	96.09%
CHEMBL240	Q12809	HERG	98.17%	89.76%
CHEMBL221	P23219	Cyclooxygenase-1	90.67%	90.17%
CHEMBL2581	P07339	Cathepsin D	90.17%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.56%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.57%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.14%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.50%	82.69%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.53%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.14%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.14%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.13%	95.89%

Plants that contains it

• Strychnos angolensis

Cross-Links

• PubChem: 101286270
• LOTUS: LTS0194096
• wikiData: Q105328514