Nanaomycin E

Details

• Internal ID: 85779d64-9590-4fb8-9018-f993e45ee14d
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: 2-[(1R,10S,11S,13R)-7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
• InChI: InChI=1S/C16H14O7/c1-7-16-14(21)12-9(3-2-4-10(12)17)13(20)15(16,23-16)6-8(22-7)5-11(18)19/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8-,15-,16+/m0/s1
• InChI Key: SVGOJJZXRJJDLY-IUFZWFJJSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₇
• Molecular Weight: 318.28 g/mol
• Exact Mass: 318.07395278 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 72660-52-7
• DTXSID50222977
• SVGOJJZXRJJDLY-IUFZWFJJSA-N
• 4a,10a-Epoxy-1H-naphtho(2,3-c)pyran-3-acetic acid, 3,4,5,10-tetrahydro-5,10-dioxo-9-hydroxy-1-methyl-, (1S-(1-alpha,3-beta,4a-beta,10a-beta))-
• 4a,10a-Epoxy-1H-naphtho(2,3-c)pyran-3-acetic acid, 3,4,5,10-tetrahydro-9-hydroxy-1-methyl-5,10-dioxo-, (1S-(1alpha,3beta,4abeta,10abeta))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8818	88.18%
Caco-2	-	0.7126	71.26%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6461	64.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8223	82.23%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8901	89.01%
P-glycoprotein inhibitior	-	0.9044	90.44%
P-glycoprotein substrate	-	0.5588	55.88%
CYP3A4 substrate	+	0.5772	57.72%
CYP2C9 substrate	-	0.6029	60.29%
CYP2D6 substrate	-	0.8748	87.48%
CYP3A4 inhibition	-	0.8716	87.16%
CYP2C9 inhibition	-	0.8334	83.34%
CYP2C19 inhibition	-	0.9012	90.12%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	-	0.9308	93.08%
CYP2C8 inhibition	-	0.6402	64.02%
CYP inhibitory promiscuity	-	0.9468	94.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5092	50.92%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.8608	86.08%
Skin irritation	-	0.6682	66.82%
Skin corrosion	-	0.8953	89.53%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7807	78.07%
Micronuclear	+	0.6318	63.18%
Hepatotoxicity	-	0.5601	56.01%
skin sensitisation	-	0.7774	77.74%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6219	62.19%
Acute Oral Toxicity (c)	II	0.3411	34.11%
Estrogen receptor binding	+	0.8027	80.27%
Androgen receptor binding	+	0.7094	70.94%
Thyroid receptor binding	-	0.6277	62.77%
Glucocorticoid receptor binding	+	0.6448	64.48%
Aromatase binding	+	0.5633	56.33%
PPAR gamma	+	0.6887	68.87%
Honey bee toxicity	-	0.9693	96.93%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.6830	68.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.01%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.42%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.44%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.06%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.78%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.77%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.95%	89.00%
CHEMBL4208	P20618	Proteasome component C5	88.12%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.39%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.23%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 175109
• LOTUS: LTS0269611
• wikiData: Q75062380