Palmarumycin C5

Details

• Internal ID: f276c0ce-57dc-45a5-8663-34a988a92619
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 4',7'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-2H-indene]-1'-one
• InChI: InChI=1S/C19H12O5/c20-11-7-8-12(21)18-17(11)13(22)9-19(18)23-14-5-1-3-10-4-2-6-15(24-19)16(10)14/h1-8,20-21H,9H2
• InChI Key: NLXZERAARWDGRG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₂O₅
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.06847348 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.46
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 4',7'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-2H-indene]-1'-one
• 4',7'-dihydroxyspiro(2,4-dioxatricyclo(7.3.1.05,13)trideca-1(12),5,7,9(13),10-pentaene-3,3'-2H-indene)-1'-one
• RefChem:169680
• CHEMBL3342644
• CHEBI:227909

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9141	91.41%
Caco-2	-	0.6156	61.56%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7908	79.08%
OATP2B1 inhibitior	-	0.5843	58.43%
OATP1B1 inhibitior	+	0.9358	93.58%
OATP1B3 inhibitior	+	0.9601	96.01%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5150	51.50%
P-glycoprotein inhibitior	-	0.8090	80.90%
P-glycoprotein substrate	-	0.9573	95.73%
CYP3A4 substrate	-	0.5494	54.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8188	81.88%
CYP3A4 inhibition	-	0.6815	68.15%
CYP2C9 inhibition	+	0.7488	74.88%
CYP2C19 inhibition	-	0.5422	54.22%
CYP2D6 inhibition	-	0.7931	79.31%
CYP1A2 inhibition	-	0.5882	58.82%
CYP2C8 inhibition	-	0.8930	89.30%
CYP inhibitory promiscuity	-	0.8331	83.31%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.4877	48.77%
Eye corrosion	-	0.9880	98.80%
Eye irritation	+	0.8766	87.66%
Skin irritation	+	0.4938	49.38%
Skin corrosion	-	0.9696	96.96%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8093	80.93%
Micronuclear	+	0.8159	81.59%
Hepatotoxicity	+	0.6283	62.83%
skin sensitisation	-	0.8195	81.95%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.8620	86.20%
Acute Oral Toxicity (c)	I	0.3706	37.06%
Estrogen receptor binding	+	0.7874	78.74%
Androgen receptor binding	+	0.7150	71.50%
Thyroid receptor binding	-	0.4876	48.76%
Glucocorticoid receptor binding	+	0.7770	77.70%
Aromatase binding	+	0.7360	73.60%
PPAR gamma	+	0.8375	83.75%
Honey bee toxicity	-	0.8817	88.17%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.8404	84.04%

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	99.25%	91.11%
CHEMBL240	Q12809	HERG	95.30%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.87%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.89%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.56%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.07%	99.15%
CHEMBL2581	P07339	Cathepsin D	88.43%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.98%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.69%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.43%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10403707
• LOTUS: LTS0145754
• wikiData: Q104172624