methyl (1S,9S,16S,18R,21R)-6-[(15S,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate

Details

• Internal ID: 0dac23d7-bf2c-411f-b03a-7ff949c43969
• Taxonomy: Alkaloids and derivatives > Aspidofractine alkaloids
• IUPAC Name: methyl (1S,9S,16S,18R,21R)-6-[(15S,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
• InChI: InChI=1S/C41H50N4O2/c1-4-38-14-7-19-43-21-13-28-27-9-5-6-10-31(27)45(34(28)35(38)43)33(25-38)26-11-12-32-29(23-26)40-18-22-44-20-8-15-39(37(40)44)16-17-41(40,42(32)2)30(24-39)36(46)47-3/h5-6,9-12,23,30,33,35,37H,4,7-8,13-22,24-25H2,1-3H3/t30-,33+,35-,37+,38-,39-,40-,41-/m0/s1
• InChI Key: VBJBARRYPHVIMK-BBSLMKDHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₀N₄O₂
• Molecular Weight: 630.90 g/mol
• Exact Mass: 630.39337685 g/mol
• Topological Polar Surface Area (TPSA): 41.00 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 6.99
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9831	98.31%
Caco-2	-	0.7105	71.05%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6786	67.86%
OATP2B1 inhibitior	-	0.7140	71.40%
OATP1B1 inhibitior	+	0.8505	85.05%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	0.6618	66.18%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.8757	87.57%
P-glycoprotein substrate	+	0.7343	73.43%
CYP3A4 substrate	+	0.7412	74.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6878	68.78%
CYP3A4 inhibition	+	0.5598	55.98%
CYP2C9 inhibition	-	0.5392	53.92%
CYP2C19 inhibition	-	0.6120	61.20%
CYP2D6 inhibition	-	0.6213	62.13%
CYP1A2 inhibition	-	0.7459	74.59%
CYP2C8 inhibition	+	0.7493	74.93%
CYP inhibitory promiscuity	+	0.5993	59.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6861	68.61%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9399	93.99%
Skin irritation	-	0.8219	82.19%
Skin corrosion	-	0.9555	95.55%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8638	86.38%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8682	86.82%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.9009	90.09%
Acute Oral Toxicity (c)	III	0.5825	58.25%
Estrogen receptor binding	+	0.8150	81.50%
Androgen receptor binding	+	0.7709	77.09%
Thyroid receptor binding	+	0.6156	61.56%
Glucocorticoid receptor binding	+	0.8261	82.61%
Aromatase binding	+	0.5969	59.69%
PPAR gamma	+	0.7101	71.01%
Honey bee toxicity	-	0.7754	77.54%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9476	94.76%

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	98.44%	96.09%
CHEMBL240	Q12809	HERG	96.86%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.34%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.19%	86.33%
CHEMBL1914	P06276	Butyrylcholinesterase	94.67%	95.00%
CHEMBL2581	P07339	Cathepsin D	91.81%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.08%	91.11%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	89.84%	90.95%
CHEMBL4208	P20618	Proteasome component C5	89.45%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.73%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.52%	92.62%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.71%	92.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.65%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.08%	99.23%
CHEMBL5028	O14672	ADAM10	83.39%	97.50%
CHEMBL2535	P11166	Glucose transporter	82.47%	98.75%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.94%	95.83%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.17%	97.50%
CHEMBL217	P14416	Dopamine D2 receptor	80.25%	95.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.06%	97.09%

Plants that contains it

• Pleiocarpa mutica

Cross-Links

• PubChem: 162983496
• LOTUS: LTS0032199
• wikiData: Q105283269