Cangumycin D

Details

• Internal ID: 5da31951-c7b0-4e1f-9654-f24af8d18972
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (3S,6R,6aS,7S,12aR)-6,6a,7,8,12a-pentahydroxy-3-methyl-2,3,4,5,6,7-hexahydrobenzo[a]anthracene-1,12-dione
• InChI: InChI=1S/C19H20O7/c1-8-5-9-7-13(22)18(25)17(24)14-10(3-2-4-11(14)20)16(23)19(18,26)15(9)12(21)6-8/h2-4,8,13,17,20,22,24-26H,5-7H2,1H3/t8-,13+,17-,18-,19-/m0/s1
• InChI Key: DYXCNZVUFZFVQI-FEIKLROSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₇
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.12090297 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): 0.14
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9847	98.47%
Caco-2	-	0.7485	74.85%
Blood Brain Barrier	-	0.6129	61.29%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7088	70.88%
OATP2B1 inhibitior	-	0.7111	71.11%
OATP1B1 inhibitior	+	0.9176	91.76%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8588	85.88%
BSEP inhibitior	-	0.7992	79.92%
P-glycoprotein inhibitior	-	0.9158	91.58%
P-glycoprotein substrate	-	0.5237	52.37%
CYP3A4 substrate	+	0.6196	61.96%
CYP2C9 substrate	-	0.7786	77.86%
CYP2D6 substrate	-	0.8485	84.85%
CYP3A4 inhibition	-	0.8685	86.85%
CYP2C9 inhibition	-	0.7015	70.15%
CYP2C19 inhibition	-	0.7367	73.67%
CYP2D6 inhibition	-	0.8605	86.05%
CYP1A2 inhibition	-	0.5389	53.89%
CYP2C8 inhibition	-	0.6990	69.90%
CYP inhibitory promiscuity	-	0.8677	86.77%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5273	52.73%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9314	93.14%
Skin irritation	-	0.5962	59.62%
Skin corrosion	-	0.8862	88.62%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7489	74.89%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.5178	51.78%
skin sensitisation	-	0.6521	65.21%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.5900	59.00%
Acute Oral Toxicity (c)	III	0.3886	38.86%
Estrogen receptor binding	+	0.5835	58.35%
Androgen receptor binding	+	0.6350	63.50%
Thyroid receptor binding	-	0.5301	53.01%
Glucocorticoid receptor binding	+	0.7275	72.75%
Aromatase binding	+	0.6189	61.89%
PPAR gamma	+	0.7127	71.27%
Honey bee toxicity	-	0.8919	89.19%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9926	99.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.07%	83.82%
CHEMBL2581	P07339	Cathepsin D	98.45%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	98.21%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.00%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.78%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.55%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.15%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.48%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.91%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	86.32%	94.75%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	86.24%	85.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.72%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.33%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.22%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.14%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683610
• LOTUS: LTS0230175
• wikiData: Q104991632