Palmarumycin C7

Details

• Internal ID: 8962ad39-aeaa-4dc6-b633-681e6fe3dafe
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: (1S,6S,10R)-3-chloro-10-hydroxyspiro[11-oxatricyclo[4.4.1.01,6]undeca-3,8-diene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,7-dione
• InChI: InChI=1S/C20H11ClO6/c21-11-9-18(20-15(23)8-7-14(22)19(20,27-20)17(11)24)25-12-5-1-3-10-4-2-6-13(26-18)16(10)12/h1-9,14,22H/t14-,19-,20+/m1/s1
• InChI Key: QOHACKCQESTVCI-XMCHAPAWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₁ClO₆
• Molecular Weight: 382.70 g/mol
• Exact Mass: 382.0244158 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.02
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9779	97.79%
Caco-2	-	0.7082	70.82%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4998	49.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9260	92.60%
OATP1B3 inhibitior	+	0.9318	93.18%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5933	59.33%
P-glycoprotein inhibitior	-	0.6536	65.36%
P-glycoprotein substrate	-	0.8702	87.02%
CYP3A4 substrate	+	0.6139	61.39%
CYP2C9 substrate	-	0.8103	81.03%
CYP2D6 substrate	-	0.8485	84.85%
CYP3A4 inhibition	-	0.6617	66.17%
CYP2C9 inhibition	-	0.7240	72.40%
CYP2C19 inhibition	-	0.6828	68.28%
CYP2D6 inhibition	-	0.8868	88.68%
CYP1A2 inhibition	-	0.8974	89.74%
CYP2C8 inhibition	+	0.4788	47.88%
CYP inhibitory promiscuity	-	0.8669	86.69%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8557	85.57%
Carcinogenicity (trinary)	Danger	0.6225	62.25%
Eye corrosion	-	0.9791	97.91%
Eye irritation	-	0.6250	62.50%
Skin irritation	-	0.5603	56.03%
Skin corrosion	-	0.9239	92.39%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7825	78.25%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7044	70.44%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.8224	82.24%
Acute Oral Toxicity (c)	II	0.3402	34.02%
Estrogen receptor binding	+	0.7606	76.06%
Androgen receptor binding	+	0.6975	69.75%
Thyroid receptor binding	+	0.5581	55.81%
Glucocorticoid receptor binding	+	0.7192	71.92%
Aromatase binding	+	0.5929	59.29%
PPAR gamma	+	0.8589	85.89%
Honey bee toxicity	-	0.7854	78.54%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6847	68.47%
Fish aquatic toxicity	+	0.9930	99.30%

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	97.22%	91.11%
CHEMBL240	Q12809	HERG	95.34%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.68%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.67%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.29%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.06%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.82%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.65%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.81%	100.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.75%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585651
• LOTUS: LTS0138509
• wikiData: Q77484474