Methylvingramine

Details

• Internal ID: 4e5db521-1dce-4b90-8161-f5d401f46242
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: methyl (2R,5R,6S,8S,9S,10R)-14-[(1R,9S,12R,13Z,18R)-13-ethylidene-4-methoxy-18-methoxycarbonyl-6,8-dimethyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-trien-5-yl]-15-methoxy-6,18-dimethyl-3-(2-methylpropanoyl)-7-oxa-3,18-diazapentacyclo[9.7.0.02,8.05,9.012,17]octadeca-1(11),12,14,16-tetraene-10-carboxylate
• SMILES (Canonical): CC=C1CN2CCC34C2(CCC1C3C(=O)OC)N(C5=C(C(=C(C=C45)OC)C6=C(C=C7C(=C6)C8=C(N7C)C9C1C(C8C(=O)OC)C(CN9C(=O)C(C)C)C(O1)C)OC)C)C
• SMILES (Isomeric): C/C=C/1\CN2CC[C@@]34[C@]2(CC[C@@H]1[C@H]3C(=O)OC)N(C5=C(C(=C(C=C45)OC)C6=C(C=C7C(=C6)C8=C(N7C)[C@@H]9[C@@H]1[C@H]([C@H]8C(=O)OC)[C@H](CN9C(=O)C(C)C)[C@@H](O1)C)OC)C)C
• InChI: InChI=1S/C47H58N4O8/c1-12-25-20-50-16-15-46-30-18-33(56-9)34(23(4)39(30)49(7)47(46,50)14-13-26(25)38(46)45(54)58-11)28-17-27-31(19-32(28)55-8)48(6)40-35(27)37(44(53)57-10)36-29-21-51(43(52)22(2)3)41(40)42(36)59-24(29)5/h12,17-19,22,24,26,29,36-38,41-42H,13-16,20-21H2,1-11H3/b25-12+/t24-,26-,29+,36-,37-,38-,41+,42-,46-,47+/m0/s1
• InChI Key: DHCRCOKIINJIEP-HNMUMXCFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₅₈N₄O₈
• Molecular Weight: 807.00 g/mol
• Exact Mass: 806.42546482 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 6.25
• H-Bond Acceptor: 11
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9696	96.96%
Caco-2	-	0.8264	82.64%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5544	55.44%
OATP2B1 inhibitior	-	0.5660	56.60%
OATP1B1 inhibitior	+	0.8023	80.23%
OATP1B3 inhibitior	+	0.9261	92.61%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9852	98.52%
P-glycoprotein inhibitior	+	0.8274	82.74%
P-glycoprotein substrate	+	0.8166	81.66%
CYP3A4 substrate	+	0.7441	74.41%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.8418	84.18%
CYP3A4 inhibition	+	0.5264	52.64%
CYP2C9 inhibition	-	0.6493	64.93%
CYP2C19 inhibition	-	0.5662	56.62%
CYP2D6 inhibition	-	0.8499	84.99%
CYP1A2 inhibition	-	0.5394	53.94%
CYP2C8 inhibition	+	0.7921	79.21%
CYP inhibitory promiscuity	-	0.5897	58.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6089	60.89%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.9114	91.14%
Skin irritation	-	0.7866	78.66%
Skin corrosion	-	0.9369	93.69%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7315	73.15%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.5146	51.46%
skin sensitisation	-	0.8623	86.23%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7786	77.86%
Acute Oral Toxicity (c)	III	0.6496	64.96%
Estrogen receptor binding	+	0.8480	84.80%
Androgen receptor binding	+	0.7776	77.76%
Thyroid receptor binding	+	0.6238	62.38%
Glucocorticoid receptor binding	+	0.8394	83.94%
Aromatase binding	+	0.7223	72.23%
PPAR gamma	+	0.7788	77.88%
Honey bee toxicity	-	0.6682	66.82%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9861	98.61%

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	96.57%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.01%	95.56%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	93.93%	95.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.89%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.28%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.23%	89.62%
CHEMBL284	P27487	Dipeptidyl peptidase IV	91.45%	95.69%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	91.35%	97.31%
CHEMBL2581	P07339	Cathepsin D	91.28%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.11%	96.38%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.03%	97.21%
CHEMBL4040	P28482	MAP kinase ERK2	89.95%	83.82%
CHEMBL1914	P06276	Butyrylcholinesterase	88.21%	95.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.08%	93.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.93%	89.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.76%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.71%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	87.51%	91.19%
CHEMBL5747	Q92793	CREB-binding protein	86.82%	95.12%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.56%	99.23%
CHEMBL255	P29275	Adenosine A2b receptor	86.38%	98.59%
CHEMBL5028	O14672	ADAM10	86.36%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.50%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.09%	96.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.57%	95.17%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	83.84%	95.39%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.60%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.37%	95.58%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.14%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.79%	91.07%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.42%	100.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.08%	94.42%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.64%	93.03%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.98%	89.05%
CHEMBL2535	P11166	Glucose transporter	80.89%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.71%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.63%	94.80%

Plants that contains it

• Catharanthus roseus

Cross-Links

• PubChem: 100933832
• NPASS: NPC11177
• LOTUS: LTS0005295
• wikiData: Q104979870