CID 162891681

Details

• Internal ID: 5143032e-7b8a-4500-968b-482fb7ff0013
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: (2S,3R,4E,6R)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
• InChI: InChI=1S/C27H22N4O5/c1-27-24(35-2)14(29-34)11-17(36-27)30-15-9-5-3-7-12(15)18-20-21(26(33)28-25(20)32)19-13-8-4-6-10-16(13)31(27)23(19)22(18)30/h3-10,17,24,26,33-34H,11H2,1-2H3,(H,28,32)/b29-14+/t17-,24-,26?,27+/m1/s1
• InChI Key: UTWLLRLVEDHSHB-JRUSNIMRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₂N₄O₅
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.15901982 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 4.09
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• (2S,3R,4E,6R)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5888	58.88%
Caco-2	-	0.6974	69.74%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.3717	37.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8655	86.55%
OATP1B3 inhibitior	+	0.9359	93.59%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.7676	76.76%
BSEP inhibitior	+	0.9407	94.07%
P-glycoprotein inhibitior	+	0.6977	69.77%
P-glycoprotein substrate	+	0.6535	65.35%
CYP3A4 substrate	+	0.6970	69.70%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8776	87.76%
CYP3A4 inhibition	+	0.5905	59.05%
CYP2C9 inhibition	-	0.6751	67.51%
CYP2C19 inhibition	-	0.6098	60.98%
CYP2D6 inhibition	-	0.8820	88.20%
CYP1A2 inhibition	-	0.6311	63.11%
CYP2C8 inhibition	+	0.7178	71.78%
CYP inhibitory promiscuity	-	0.5229	52.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5700	57.00%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9579	95.79%
Skin irritation	-	0.7764	77.64%
Skin corrosion	-	0.9344	93.44%
Ames mutagenesis	+	0.6246	62.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4675	46.75%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.5124	51.24%
skin sensitisation	-	0.8515	85.15%
Respiratory toxicity	+	0.9333	93.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6454	64.54%
Acute Oral Toxicity (c)	III	0.5686	56.86%
Estrogen receptor binding	+	0.8201	82.01%
Androgen receptor binding	+	0.7007	70.07%
Thyroid receptor binding	+	0.5781	57.81%
Glucocorticoid receptor binding	+	0.8404	84.04%
Aromatase binding	+	0.8015	80.15%
PPAR gamma	+	0.7612	76.12%
Honey bee toxicity	-	0.7022	70.22%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.5089	50.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.75%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.61%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.82%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	97.72%	93.99%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	97.36%	83.10%
CHEMBL3384	Q16512	Protein kinase N1	96.42%	80.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.02%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.93%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	94.85%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.63%	89.00%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	93.80%	80.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.84%	95.89%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	91.99%	89.23%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	91.66%	81.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.56%	86.33%
CHEMBL2801	Q13557	CaM kinase II delta	90.92%	84.49%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	90.63%	85.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.26%	99.23%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	88.66%	90.48%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.58%	94.00%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	87.18%	88.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.08%	95.83%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.94%	97.09%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	86.57%	88.81%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	85.77%	90.95%
CHEMBL3820	P35557	Hexokinase type IV	85.33%	91.96%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.02%	90.08%
CHEMBL1951	P21397	Monoamine oxidase A	84.77%	91.49%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	84.57%	87.16%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	83.71%	94.29%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.05%	97.14%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.88%	96.00%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	82.57%	91.83%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.71%	80.00%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	81.37%	82.50%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	81.17%	96.64%
CHEMBL2535	P11166	Glucose transporter	80.76%	98.75%
CHEMBL255	P29275	Adenosine A2b receptor	80.55%	98.59%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	80.40%	96.47%
CHEMBL2996	Q05655	Protein kinase C delta	80.20%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162891681
• LOTUS: LTS0005847
• wikiData: Q105279140