palmarumycin CP18

Details

• Internal ID: 8559ce0c-daf0-4a8f-bc1e-67a0cfd8a074
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: (5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-6,7-dihydro-5H-naphthalene]-1',4'-dione
• InChI: InChI=1S/C20H14O5/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/h1-8,13,22H,9-10H2/t13-/m0/s1
• InChI Key: QRNNOWVUVIEQSM-ZDUSSCGKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₄O₅
• Molecular Weight: 334.30 g/mol
• Exact Mass: 334.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.47
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL457642
• (5'S)-5'-Hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-6,7-dihydro-5H-naphthalene]-1',4'-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9752	97.52%
Caco-2	-	0.5324	53.24%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8473	84.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9585	95.85%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5335	53.35%
P-glycoprotein inhibitior	-	0.7274	72.74%
P-glycoprotein substrate	-	0.8909	89.09%
CYP3A4 substrate	+	0.5324	53.24%
CYP2C9 substrate	-	0.8069	80.69%
CYP2D6 substrate	-	0.8260	82.60%
CYP3A4 inhibition	-	0.6054	60.54%
CYP2C9 inhibition	-	0.8122	81.22%
CYP2C19 inhibition	-	0.7979	79.79%
CYP2D6 inhibition	-	0.8628	86.28%
CYP1A2 inhibition	-	0.7876	78.76%
CYP2C8 inhibition	-	0.8590	85.90%
CYP inhibitory promiscuity	-	0.9398	93.98%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4338	43.38%
Eye corrosion	-	0.9730	97.30%
Eye irritation	-	0.7279	72.79%
Skin irritation	-	0.6420	64.20%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5896	58.96%
Micronuclear	-	0.5141	51.41%
Hepatotoxicity	+	0.5879	58.79%
skin sensitisation	-	0.7182	71.82%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7051	70.51%
Acute Oral Toxicity (c)	III	0.4209	42.09%
Estrogen receptor binding	+	0.8641	86.41%
Androgen receptor binding	+	0.6797	67.97%
Thyroid receptor binding	-	0.6401	64.01%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.5616	56.16%
PPAR gamma	+	0.8502	85.02%
Honey bee toxicity	-	0.8979	89.79%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.8930	89.30%

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	96.89%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.87%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.02%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.61%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.85%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.88%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	85.60%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.23%	94.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.10%	93.03%
CHEMBL1937	Q92769	Histone deacetylase 2	83.62%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.46%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.79%	90.71%
CHEMBL230	P35354	Cyclooxygenase-2	80.54%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25147587
• LOTUS: LTS0175968
• wikiData: Q77496055