Palmarumycin CE2

Details

• Internal ID: fbe31cee-1fa9-4879-b3df-6650a7871d4b
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: (4aS,5R,8S,8aR)-5,8-dihydroxyspiro[2,3,4a,5,6,7,8,8a-octahydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
• InChI: InChI=1S/C20H20O5/c21-12-7-8-14(23)19-18(12)13(22)9-10-20(19)24-15-5-1-3-11-4-2-6-16(25-20)17(11)15/h1-6,12,14,18-19,21,23H,7-10H2/t12-,14+,18+,19+/m0/s1
• InChI Key: LYHLLBJEQIPGLK-MQRGZFNUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₅
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.13107373 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• (4aS,5R,8S,8aR)-5,8-dihydroxyspiro[2,3,4a,5,6,7,8,8a-octahydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
• (4aS,5R,8S,8aR)-5,8-dihydroxyspiro(2,3,4a,5,6,7,8,8a-octahydronaphthalene-4,3'-2,4-dioxatricyclo(7.3.1.05,13)trideca-1(12),5,7,9(13),10-pentaene)-1-one
• RefChem:169683
• CHEBI:221444

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8859	88.59%
Caco-2	+	0.5221	52.21%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8267	82.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9334	93.34%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9321	93.21%
BSEP inhibitior	-	0.4518	45.18%
P-glycoprotein inhibitior	-	0.6447	64.47%
P-glycoprotein substrate	-	0.8927	89.27%
CYP3A4 substrate	+	0.5329	53.29%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.7047	70.47%
CYP3A4 inhibition	-	0.7743	77.43%
CYP2C9 inhibition	-	0.8927	89.27%
CYP2C19 inhibition	-	0.7515	75.15%
CYP2D6 inhibition	-	0.8942	89.42%
CYP1A2 inhibition	-	0.8056	80.56%
CYP2C8 inhibition	-	0.7486	74.86%
CYP inhibitory promiscuity	-	0.9774	97.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5219	52.19%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9159	91.59%
Skin irritation	-	0.6812	68.12%
Skin corrosion	-	0.9424	94.24%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3790	37.90%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.5246	52.46%
skin sensitisation	-	0.8614	86.14%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6941	69.41%
Acute Oral Toxicity (c)	III	0.5736	57.36%
Estrogen receptor binding	+	0.8384	83.84%
Androgen receptor binding	+	0.6405	64.05%
Thyroid receptor binding	-	0.5651	56.51%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6127	61.27%
PPAR gamma	+	0.6775	67.75%
Honey bee toxicity	-	0.8892	88.92%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.7281	72.81%

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	98.16%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.39%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.87%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.70%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.49%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.44%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.90%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.71%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.98%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.83%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.37%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132560717
• LOTUS: LTS0128018
• wikiData: Q77505621