(-)-Minovine

Details

• Internal ID: 391c099d-b51b-431b-bac2-ea3f964436ec
• Taxonomy: Alkaloids and derivatives > Aspidospermatan-type alkaloids
• IUPAC Name: methyl (1S,12R,19R)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
• SMILES (Canonical): CCC12CCCN3C1C4(CC3)C5=CC=CC=C5N(C4=C(C2)C(=O)OC)C
• SMILES (Isomeric): CC[C@]12CCCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5N(C4=C(C2)C(=O)OC)C
• InChI: InChI=1S/C22H28N2O2/c1-4-21-10-7-12-24-13-11-22(20(21)24)16-8-5-6-9-17(16)23(2)18(22)15(14-21)19(25)26-3/h5-6,8-9,20H,4,7,10-14H2,1-3H3/t20-,21-,22-/m1/s1
• InChI Key: ZGZYTLPCBNDYNE-YPAWHYETSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈N₂O₂
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.215078140 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.47
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• DTXSID50940649

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9552	95.52%
Caco-2	+	0.8750	87.50%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6440	64.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8834	88.34%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.8009	80.09%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.7783	77.83%
P-glycoprotein inhibitior	-	0.5436	54.36%
P-glycoprotein substrate	+	0.7064	70.64%
CYP3A4 substrate	+	0.6641	66.41%
CYP2C9 substrate	-	0.6062	60.62%
CYP2D6 substrate	-	0.7587	75.87%
CYP3A4 inhibition	-	0.6906	69.06%
CYP2C9 inhibition	-	0.7845	78.45%
CYP2C19 inhibition	-	0.7794	77.94%
CYP2D6 inhibition	+	0.6679	66.79%
CYP1A2 inhibition	-	0.7692	76.92%
CYP2C8 inhibition	-	0.5697	56.97%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6408	64.08%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9949	99.49%
Skin irritation	-	0.7788	77.88%
Skin corrosion	-	0.9253	92.53%
Ames mutagenesis	-	0.6566	65.66%
Human Ether-a-go-go-Related Gene inhibition	+	0.7923	79.23%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.5158	51.58%
skin sensitisation	-	0.8149	81.49%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7183	71.83%
Acute Oral Toxicity (c)	III	0.6096	60.96%
Estrogen receptor binding	-	0.5313	53.13%
Androgen receptor binding	+	0.6421	64.21%
Thyroid receptor binding	+	0.5186	51.86%
Glucocorticoid receptor binding	+	0.6097	60.97%
Aromatase binding	-	0.5263	52.63%
PPAR gamma	+	0.5208	52.08%
Honey bee toxicity	-	0.8903	89.03%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9794	97.94%

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	98.69%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.54%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.83%	95.17%
CHEMBL4208	P20618	Proteasome component C5	93.21%	90.00%
CHEMBL240	Q12809	HERG	91.31%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.27%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.54%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	87.48%	90.17%
CHEMBL5028	O14672	ADAM10	86.89%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.50%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.07%	95.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.03%	97.50%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.36%	93.65%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.64%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	80.42%	95.00%

Plants that contains it

• Vinca minor

Cross-Links

• PubChem: 12185984
• LOTUS: LTS0067024
• wikiData: Q105375534