Palmarumycin C9

Details

• Internal ID: 1687f3e7-ec8e-4cab-955d-1ca65bd52ade
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodec-9-ene]-2',8',11'-trione
• InChI: InChI=1S/C20H10O7/c21-12-7-8-13(22)19-18(12,27-19)16(23)15-17(24-15)20(19)25-10-5-1-3-9-4-2-6-11(26-20)14(9)10/h1-8,15,17H
• InChI Key: KUMQRWQJCVMYRM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₀O₇
• Molecular Weight: 362.30 g/mol
• Exact Mass: 362.04265265 g/mol
• Topological Polar Surface Area (TPSA): 94.70 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 0.87
• H-Bond Acceptor: 7
• 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	+	0.9793	97.93%
Caco-2	-	0.6226	62.26%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5729	57.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9415	94.15%
OATP1B3 inhibitior	+	0.9711	97.11%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4929	49.29%
P-glycoprotein inhibitior	-	0.4650	46.50%
P-glycoprotein substrate	-	0.8811	88.11%
CYP3A4 substrate	+	0.5295	52.95%
CYP2C9 substrate	+	0.5992	59.92%
CYP2D6 substrate	-	0.8214	82.14%
CYP3A4 inhibition	+	0.5756	57.56%
CYP2C9 inhibition	-	0.8664	86.64%
CYP2C19 inhibition	-	0.7380	73.80%
CYP2D6 inhibition	-	0.9046	90.46%
CYP1A2 inhibition	-	0.9254	92.54%
CYP2C8 inhibition	-	0.6593	65.93%
CYP inhibitory promiscuity	-	0.8415	84.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4744	47.44%
Eye corrosion	-	0.9641	96.41%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.5238	52.38%
Skin corrosion	-	0.9376	93.76%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5326	53.26%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.6696	66.96%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.9218	92.18%
Acute Oral Toxicity (c)	III	0.4022	40.22%
Estrogen receptor binding	+	0.7891	78.91%
Androgen receptor binding	+	0.7268	72.68%
Thyroid receptor binding	-	0.4883	48.83%
Glucocorticoid receptor binding	+	0.5681	56.81%
Aromatase binding	-	0.4840	48.40%
PPAR gamma	+	0.6991	69.91%
Honey bee toxicity	-	0.8201	82.01%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6221	62.21%
Fish aquatic toxicity	+	0.9671	96.71%

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	96.92%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.52%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.70%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.18%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.86%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.44%	94.00%
CHEMBL2581	P07339	Cathepsin D	83.61%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	82.92%	89.63%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.17%	83.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10021520
• LOTUS: LTS0197968
• wikiData: Q104170607