4-Hydroxyimino-3-methoxy-17-(methoxymethyl)-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

Details

• Internal ID: 3a3c15a1-9af9-429d-8c00-a6f8a16218f4
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: 4-hydroxyimino-3-methoxy-17-(methoxymethyl)-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/C29H26N4O5/c1-29-27(37-3)18(30-35)12-21(38-29)32-19-10-6-4-8-15(19)23-24-17(13-31(14-36-2)28(24)34)22-16-9-5-7-11-20(16)33(29)26(22)25(23)32/h4-11,21,27,35H,12-14H2,1-3H3
• InChI Key: HSTNZDLROFJOCU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₆N₄O₅
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.19031994 g/mol
• Topological Polar Surface Area (TPSA): 90.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.91
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6349	63.49%
Caco-2	-	0.6614	66.14%
Blood Brain Barrier	+	0.6355	63.55%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.3082	30.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8606	86.06%
OATP1B3 inhibitior	+	0.9319	93.19%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.7317	73.17%
BSEP inhibitior	+	0.8968	89.68%
P-glycoprotein inhibitior	+	0.8310	83.10%
P-glycoprotein substrate	+	0.6175	61.75%
CYP3A4 substrate	+	0.6996	69.96%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8776	87.76%
CYP3A4 inhibition	+	0.8549	85.49%
CYP2C9 inhibition	-	0.6417	64.17%
CYP2C19 inhibition	-	0.6164	61.64%
CYP2D6 inhibition	-	0.7194	71.94%
CYP1A2 inhibition	-	0.7831	78.31%
CYP2C8 inhibition	+	0.7691	76.91%
CYP inhibitory promiscuity	-	0.6212	62.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5684	56.84%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.9614	96.14%
Skin irritation	-	0.7715	77.15%
Skin corrosion	-	0.9293	92.93%
Ames mutagenesis	+	0.5946	59.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5206	52.06%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8486	84.86%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6510	65.10%
Acute Oral Toxicity (c)	III	0.5929	59.29%
Estrogen receptor binding	+	0.7699	76.99%
Androgen receptor binding	+	0.7029	70.29%
Thyroid receptor binding	+	0.6071	60.71%
Glucocorticoid receptor binding	+	0.7816	78.16%
Aromatase binding	+	0.7323	73.23%
PPAR gamma	+	0.6118	61.18%
Honey bee toxicity	-	0.6723	67.23%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.4852	48.52%

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	98.88%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.49%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.06%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.93%	98.95%
CHEMBL2801	Q13557	CaM kinase II delta	94.85%	84.49%
CHEMBL3384	Q16512	Protein kinase N1	94.85%	80.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.27%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.08%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.92%	93.99%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	92.75%	80.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.44%	95.89%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	91.98%	83.10%
CHEMBL3820	P35557	Hexokinase type IV	91.72%	91.96%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	91.55%	94.29%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	91.49%	88.81%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	90.91%	88.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.50%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.68%	95.83%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.15%	99.23%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	86.99%	89.23%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	86.32%	85.11%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	85.87%	90.95%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	85.83%	90.48%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	85.47%	87.16%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.14%	94.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	83.90%	80.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.45%	97.09%
CHEMBL4208	P20618	Proteasome component C5	83.40%	90.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.77%	93.03%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	82.52%	81.14%
CHEMBL2535	P11166	Glucose transporter	82.19%	98.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.79%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.72%	97.14%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	80.62%	82.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85182910
• LOTUS: LTS0104461
• wikiData: Q104168361