Cangumycin E

Details

• Internal ID: f7395860-dac6-4ef1-8097-9c437a130891
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: (3S)-7-hydroxy-8-[3-hydroxy-2-(hydroxymethyl)benzoyl]-3-methyl-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): CC1CC2=C(C(=O)C1)C(=C(C=C2)O)C(=O)C3=C(C(=CC=C3)O)CO
• SMILES (Isomeric): C[C@H]1CC2=C(C(=O)C1)C(=C(C=C2)O)C(=O)C3=C(C(=CC=C3)O)CO
• InChI: InChI=1S/C19H18O5/c1-10-7-11-5-6-15(22)18(17(11)16(23)8-10)19(24)12-3-2-4-14(21)13(12)9-20/h2-6,10,20-22H,7-9H2,1H3/t10-/m0/s1
• InChI Key: VKQKDBFCGZFSCB-JTQLQIEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₅
• Molecular Weight: 326.30 g/mol
• Exact Mass: 326.11542367 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9839	98.39%
Caco-2	-	0.6669	66.69%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8256	82.56%
OATP2B1 inhibitior	-	0.5665	56.65%
OATP1B1 inhibitior	+	0.8880	88.80%
OATP1B3 inhibitior	+	0.9188	91.88%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6730	67.30%
P-glycoprotein inhibitior	-	0.7964	79.64%
P-glycoprotein substrate	-	0.6528	65.28%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.8236	82.36%
CYP3A4 inhibition	-	0.7446	74.46%
CYP2C9 inhibition	-	0.7027	70.27%
CYP2C19 inhibition	-	0.6824	68.24%
CYP2D6 inhibition	-	0.8827	88.27%
CYP1A2 inhibition	+	0.7444	74.44%
CYP2C8 inhibition	-	0.7943	79.43%
CYP inhibitory promiscuity	-	0.7780	77.80%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8474	84.74%
Carcinogenicity (trinary)	Non-required	0.7128	71.28%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.7725	77.25%
Skin irritation	-	0.7725	77.25%
Skin corrosion	-	0.9465	94.65%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6278	62.78%
Micronuclear	-	0.5641	56.41%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8053	80.53%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.4777	47.77%
Acute Oral Toxicity (c)	III	0.6005	60.05%
Estrogen receptor binding	-	0.5116	51.16%
Androgen receptor binding	+	0.6316	63.16%
Thyroid receptor binding	-	0.6490	64.90%
Glucocorticoid receptor binding	+	0.7211	72.11%
Aromatase binding	-	0.6149	61.49%
PPAR gamma	+	0.8978	89.78%
Honey bee toxicity	-	0.9456	94.56%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9840	98.40%

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	96.63%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.00%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.39%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.43%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.91%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.90%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.85%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.21%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.95%	93.99%
CHEMBL217	P14416	Dopamine D2 receptor	80.77%	95.62%
CHEMBL2996	Q05655	Protein kinase C delta	80.77%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683611
• LOTUS: LTS0268675
• wikiData: Q105288017