Tjipanazole G1

Details

• Internal ID: 5fbe7e5d-9c28-4b04-b121-308d3f2a44d8
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: (2R,3R,4S,5S,6R)-2-(11H-indolo[2,3-a]carbazol-12-yl)-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C24H22N2O4/c1-12-21(27)22(28)23(29)24(30-12)26-18-9-5-3-7-14(18)16-11-10-15-13-6-2-4-8-17(13)25-19(15)20(16)26/h2-12,21-25,27-29H,1H3/t12-,21-,22+,23-,24-/m1/s1
• InChI Key: WAYQLPDVCJWOAA-HMEBCMRKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₂N₂O₄
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.15795719 g/mol
• Topological Polar Surface Area (TPSA): 90.60 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• DTXSID701099742

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5713	57.13%
Caco-2	-	0.6403	64.03%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.3909	39.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8673	86.73%
OATP1B3 inhibitior	+	0.9472	94.72%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9316	93.16%
BSEP inhibitior	+	0.8721	87.21%
P-glycoprotein inhibitior	-	0.4628	46.28%
P-glycoprotein substrate	-	0.7671	76.71%
CYP3A4 substrate	+	0.5755	57.55%
CYP2C9 substrate	-	0.8009	80.09%
CYP2D6 substrate	-	0.7481	74.81%
CYP3A4 inhibition	-	0.7482	74.82%
CYP2C9 inhibition	-	0.8802	88.02%
CYP2C19 inhibition	-	0.7340	73.40%
CYP2D6 inhibition	-	0.8909	89.09%
CYP1A2 inhibition	-	0.7435	74.35%
CYP2C8 inhibition	-	0.5980	59.80%
CYP inhibitory promiscuity	-	0.6539	65.39%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5711	57.11%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9376	93.76%
Skin irritation	-	0.7942	79.42%
Skin corrosion	-	0.9465	94.65%
Ames mutagenesis	+	0.6556	65.56%
Human Ether-a-go-go-Related Gene inhibition	-	0.5114	51.14%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	-	0.5073	50.73%
skin sensitisation	-	0.8966	89.66%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.8087	80.87%
Nephrotoxicity	-	0.9267	92.67%
Acute Oral Toxicity (c)	III	0.5782	57.82%
Estrogen receptor binding	+	0.7172	71.72%
Androgen receptor binding	+	0.6013	60.13%
Thyroid receptor binding	+	0.7539	75.39%
Glucocorticoid receptor binding	+	0.7456	74.56%
Aromatase binding	+	0.8342	83.42%
PPAR gamma	+	0.6532	65.32%
Honey bee toxicity	-	0.9073	90.73%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	-	0.6289	62.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.47%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.44%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.89%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.16%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.98%	98.95%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	92.76%	93.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.90%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.85%	94.45%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	85.46%	95.52%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.63%	97.31%
CHEMBL255	P29275	Adenosine A2b receptor	83.67%	98.59%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.46%	97.25%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.63%	91.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.78%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683638
• LOTUS: LTS0208210
• wikiData: Q104203091