Palmarumycin-CP3a

Details

• Internal ID: fef6c71b-92a1-4a79-8b86-23a35b0b2e8b
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: (1S,8R,9S)-spiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3,5-dione
• SMILES (Canonical): C1CC(=O)C2C3C1OC(C34OC5=CC=CC6=C5C(=CC=C6)O4)CC2=O
• SMILES (Isomeric): C1CC(=O)C2[C@H]3[C@@H]1O[C@H](C34OC5=CC=CC6=C5C(=CC=C6)O4)CC2=O
• InChI: InChI=1S/C20H16O5/c21-11-7-8-15-19-18(11)12(22)9-16(23-15)20(19)24-13-5-1-3-10-4-2-6-14(25-20)17(10)13/h1-6,15-16,18-19H,7-9H2/t15-,16+,18?,19-/m1/s1
• InChI Key: XYUNHFVKGAUVKX-IGEHEEHSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₅
• Molecular Weight: 336.30 g/mol
• Exact Mass: 336.09977361 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9585	95.85%
Caco-2	+	0.5936	59.36%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7872	78.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9285	92.85%
OATP1B3 inhibitior	+	0.9602	96.02%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7482	74.82%
P-glycoprotein inhibitior	-	0.4894	48.94%
P-glycoprotein substrate	-	0.8289	82.89%
CYP3A4 substrate	+	0.5532	55.32%
CYP2C9 substrate	+	0.6056	60.56%
CYP2D6 substrate	-	0.7672	76.72%
CYP3A4 inhibition	-	0.5735	57.35%
CYP2C9 inhibition	-	0.7806	78.06%
CYP2C19 inhibition	-	0.5565	55.65%
CYP2D6 inhibition	-	0.8269	82.69%
CYP1A2 inhibition	-	0.7113	71.13%
CYP2C8 inhibition	-	0.7033	70.33%
CYP inhibitory promiscuity	-	0.9224	92.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4858	48.58%
Eye corrosion	-	0.9560	95.60%
Eye irritation	-	0.7672	76.72%
Skin irritation	-	0.6657	66.57%
Skin corrosion	-	0.9297	92.97%
Ames mutagenesis	+	0.6146	61.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7192	71.92%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8173	81.73%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.9500	95.00%
Acute Oral Toxicity (c)	III	0.4753	47.53%
Estrogen receptor binding	+	0.9137	91.37%
Androgen receptor binding	+	0.7133	71.33%
Thyroid receptor binding	-	0.5786	57.86%
Glucocorticoid receptor binding	+	0.5379	53.79%
Aromatase binding	+	0.5450	54.50%
PPAR gamma	+	0.7729	77.29%
Honey bee toxicity	-	0.7957	79.57%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.8946	89.46%

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	96.42%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.23%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.75%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.47%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.20%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.10%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.09%	99.23%
CHEMBL2581	P07339	Cathepsin D	87.67%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.68%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.85%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.76%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.20%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.82%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.56%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584903
• LOTUS: LTS0162053
• wikiData: Q77377745