Palmarumycin C4

Details

• Internal ID: 99595c43-cef8-485b-9b0c-dac31187c566
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: (1S,6R)-8-chlorospiro[11-oxatricyclo[4.4.1.01,6]undeca-3,8-diene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-trione
• InChI: InChI=1S/C20H9ClO6/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/h1-9H/t19-,20+/m1/s1
• InChI Key: YWINLIHYGZFDIO-UXHICEINSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₉ClO₆
• Molecular Weight: 380.70 g/mol
• Exact Mass: 380.0087657 g/mol
• Topological Polar Surface Area (TPSA): 82.20 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.23
• H-Bond Acceptor: 6
• 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	+	0.9856	98.56%
Caco-2	-	0.5577	55.77%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4928	49.28%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9389	93.89%
OATP1B3 inhibitior	+	0.9629	96.29%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7681	76.81%
P-glycoprotein inhibitior	-	0.5862	58.62%
P-glycoprotein substrate	-	0.9156	91.56%
CYP3A4 substrate	+	0.5648	56.48%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.8385	83.85%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.6822	68.22%
CYP2C19 inhibition	-	0.5090	50.90%
CYP2D6 inhibition	-	0.8867	88.67%
CYP1A2 inhibition	-	0.8392	83.92%
CYP2C8 inhibition	+	0.4775	47.75%
CYP inhibitory promiscuity	-	0.6933	69.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8557	85.57%
Carcinogenicity (trinary)	Danger	0.5754	57.54%
Eye corrosion	-	0.9729	97.29%
Eye irritation	-	0.5159	51.59%
Skin irritation	-	0.5761	57.61%
Skin corrosion	-	0.9138	91.38%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5785	57.85%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6832	68.32%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.9241	92.41%
Acute Oral Toxicity (c)	III	0.3612	36.12%
Estrogen receptor binding	+	0.8745	87.45%
Androgen receptor binding	+	0.7201	72.01%
Thyroid receptor binding	+	0.5306	53.06%
Glucocorticoid receptor binding	+	0.7217	72.17%
Aromatase binding	+	0.5918	59.18%
PPAR gamma	+	0.8302	83.02%
Honey bee toxicity	-	0.8752	87.52%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.7047	70.47%
Fish aquatic toxicity	+	0.9951	99.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	99.28%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.63%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.22%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.18%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	88.66%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.64%	94.45%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.83%	85.94%
CHEMBL2581	P07339	Cathepsin D	84.74%	98.95%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.25%	96.67%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.74%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	82.74%	89.63%
CHEMBL1907	P15144	Aminopeptidase N	80.24%	93.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11740533
• LOTUS: LTS0132835
• wikiData: Q75058809