Nivetetracyclate A

Details

• Internal ID: ed6724ea-0980-470d-94e5-2f8511e21c8b
• Taxonomy: Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids
• IUPAC Name: methyl (1R,2R,7R)-2-ethyl-2,5,7,11-tetrahydroxy-10-oxo-1,3,4,7,8,9-hexahydrotetracene-1-carboxylate
• InChI: InChI=1S/C22H24O7/c1-3-22(28)7-6-10-11(18(22)21(27)29-2)8-13-12(19(10)25)9-14-15(23)4-5-16(24)17(14)20(13)26/h8-9,15,18,23,25-26,28H,3-7H2,1-2H3/t15-,18+,22-/m1/s1
• InChI Key: JQTIJUKVLLOBCZ-FXCLAUTBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₇
• Molecular Weight: 400.40 g/mol
• Exact Mass: 400.15220310 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9893	98.93%
Caco-2	-	0.6366	63.66%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8793	87.93%
OATP2B1 inhibitior	-	0.5739	57.39%
OATP1B1 inhibitior	+	0.8596	85.96%
OATP1B3 inhibitior	+	0.8941	89.41%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8571	85.71%
BSEP inhibitior	-	0.4641	46.41%
P-glycoprotein inhibitior	-	0.7780	77.80%
P-glycoprotein substrate	-	0.5057	50.57%
CYP3A4 substrate	+	0.6673	66.73%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8628	86.28%
CYP3A4 inhibition	-	0.7792	77.92%
CYP2C9 inhibition	-	0.8741	87.41%
CYP2C19 inhibition	-	0.8837	88.37%
CYP2D6 inhibition	-	0.9299	92.99%
CYP1A2 inhibition	-	0.6506	65.06%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.8717	87.17%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8811	88.11%
Carcinogenicity (trinary)	Non-required	0.6531	65.31%
Eye corrosion	-	0.9942	99.42%
Eye irritation	-	0.8386	83.86%
Skin irritation	-	0.7266	72.66%
Skin corrosion	-	0.9295	92.95%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6888	68.88%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5203	52.03%
skin sensitisation	-	0.9219	92.19%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7286	72.86%
Acute Oral Toxicity (c)	III	0.4675	46.75%
Estrogen receptor binding	+	0.8043	80.43%
Androgen receptor binding	+	0.6414	64.14%
Thyroid receptor binding	+	0.5363	53.63%
Glucocorticoid receptor binding	+	0.8984	89.84%
Aromatase binding	-	0.5943	59.43%
PPAR gamma	+	0.7329	73.29%
Honey bee toxicity	-	0.8237	82.37%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9944	99.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.79%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.26%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.82%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.23%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.31%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.40%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.94%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.32%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.74%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.10%	94.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.42%	96.38%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.18%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.61%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.26%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72793367
• LOTUS: LTS0253291
• wikiData: Q77625199