11,22,23-Trihydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaene-16,18-dione

Details

• Internal ID: 13b8db04-e6c1-4c6d-95c8-bec5cc6b8749
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: 11,22,23-trihydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaene-16,18-dione
• InChI: InChI=1S/C28H24N4O7/c1-28-25(38-3)12(29-2)9-16(39-28)31-13-5-4-10(33)8-11(13)17-20-21(27(37)30-26(20)36)19-18-14(6-7-15(34)24(18)35)32(28)23(19)22(17)31/h4-8,12,16,25,29,33-35H,9H2,1-3H3,(H,30,36,37)
• InChI Key: VDHMIDRUYQWJMP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₄N₄O₇
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.16449912 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.11
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6644	66.44%
Caco-2	-	0.7923	79.23%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Nucleus	0.5659	56.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8475	84.75%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7949	79.49%
P-glycoprotein inhibitior	+	0.6610	66.10%
P-glycoprotein substrate	+	0.7624	76.24%
CYP3A4 substrate	+	0.6867	68.67%
CYP2C9 substrate	-	0.7835	78.35%
CYP2D6 substrate	-	0.8269	82.69%
CYP3A4 inhibition	-	0.8063	80.63%
CYP2C9 inhibition	-	0.8802	88.02%
CYP2C19 inhibition	-	0.8914	89.14%
CYP2D6 inhibition	-	0.9089	90.89%
CYP1A2 inhibition	-	0.7993	79.93%
CYP2C8 inhibition	+	0.7836	78.36%
CYP inhibitory promiscuity	-	0.8770	87.70%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5862	58.62%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9396	93.96%
Skin irritation	-	0.7977	79.77%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3789	37.89%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6197	61.97%
skin sensitisation	-	0.8896	88.96%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.6686	66.86%
Acute Oral Toxicity (c)	III	0.6228	62.28%
Estrogen receptor binding	+	0.8414	84.14%
Androgen receptor binding	+	0.7615	76.15%
Thyroid receptor binding	+	0.5883	58.83%
Glucocorticoid receptor binding	+	0.8179	81.79%
Aromatase binding	+	0.6480	64.80%
PPAR gamma	+	0.8231	82.31%
Honey bee toxicity	-	0.7237	72.37%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.3945	39.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.78%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.70%	91.11%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	98.17%	91.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.09%	85.14%
CHEMBL3384	Q16512	Protein kinase N1	96.91%	80.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	96.74%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.62%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.44%	94.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	96.41%	92.88%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	95.65%	85.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.63%	95.56%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	94.83%	97.03%
CHEMBL3038469	P24941	CDK2/Cyclin A	94.80%	91.38%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	94.80%	91.79%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	94.70%	80.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.75%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.57%	98.95%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	93.45%	80.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.97%	91.07%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	92.85%	96.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	92.49%	83.10%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.20%	99.15%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	92.03%	95.52%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	91.79%	90.48%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.15%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.11%	86.33%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	90.67%	81.14%
CHEMBL3820	P35557	Hexokinase type IV	89.99%	91.96%
CHEMBL2996	Q05655	Protein kinase C delta	89.83%	97.79%
CHEMBL3045	P05771	Protein kinase C beta	89.25%	97.63%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	89.01%	82.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.51%	97.09%
CHEMBL3438	Q05513	Protein kinase C zeta	87.64%	88.48%
CHEMBL5491	P30291	Serine/threonine-protein kinase WEE1	86.35%	97.46%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	86.15%	82.86%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	85.69%	98.99%
CHEMBL3401	O75469	Pregnane X receptor	85.44%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.31%	95.83%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	85.28%	95.36%
CHEMBL340	P08684	Cytochrome P450 3A4	85.01%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.90%	99.23%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	84.49%	98.11%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.41%	97.28%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.12%	94.42%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	84.02%	97.15%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	83.97%	95.70%
CHEMBL299	P17252	Protein kinase C alpha	83.93%	98.03%
CHEMBL4937	P49674	Casein kinase I epsilon	83.61%	92.71%
CHEMBL4208	P20618	Proteasome component C5	83.57%	90.00%
CHEMBL2801	Q13557	CaM kinase II delta	83.54%	84.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.22%	93.99%
CHEMBL3234	P08631	Tyrosine-protein kinase HCK	82.92%	88.89%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	82.86%	88.81%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.81%	96.00%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	81.74%	89.23%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	81.18%	88.00%
CHEMBL1936	P10721	Stem cell growth factor receptor	81.02%	84.17%
CHEMBL4598	Q13043	Serine/threonine-protein kinase MST1	80.97%	96.64%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.37%	95.53%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.11%	85.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74349145
• LOTUS: LTS0011420
• wikiData: Q105284175