Secopenicillide C

Details

• Internal ID: 0b1a3c9f-87b5-4aa2-9ef8-9eb7284becc6
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-[(E)-3-methylbut-1-enyl]benzoic acid
• InChI: InChI=1S/C20H22O6/c1-11(2)4-5-13-6-7-16(17(18(13)23)20(24)25)26-19-14(10-21)8-12(3)9-15(19)22/h4-9,11,21-23H,10H2,1-3H3,(H,24,25)/b5-4+
• InChI Key: FQHVDLXMHXCBHH-SNAWJCMRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₆
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.14163842 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.06
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9206	92.06%
Caco-2	-	0.6032	60.32%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8158	81.58%
OATP2B1 inhibitior	+	0.5739	57.39%
OATP1B1 inhibitior	+	0.8368	83.68%
OATP1B3 inhibitior	+	0.8952	89.52%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7909	79.09%
P-glycoprotein inhibitior	-	0.5277	52.77%
P-glycoprotein substrate	-	0.8838	88.38%
CYP3A4 substrate	+	0.5177	51.77%
CYP2C9 substrate	-	0.6152	61.52%
CYP2D6 substrate	-	0.8897	88.97%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	+	0.6938	69.38%
CYP2C19 inhibition	-	0.5359	53.59%
CYP2D6 inhibition	-	0.8439	84.39%
CYP1A2 inhibition	+	0.6754	67.54%
CYP2C8 inhibition	+	0.5135	51.35%
CYP inhibitory promiscuity	+	0.7766	77.66%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8050	80.50%
Carcinogenicity (trinary)	Non-required	0.7443	74.43%
Eye corrosion	-	0.9942	99.42%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.8350	83.50%
Skin corrosion	-	0.9665	96.65%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5528	55.28%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5708	57.08%
skin sensitisation	-	0.6495	64.95%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6960	69.60%
Acute Oral Toxicity (c)	III	0.7870	78.70%
Estrogen receptor binding	+	0.8245	82.45%
Androgen receptor binding	+	0.7549	75.49%
Thyroid receptor binding	+	0.6357	63.57%
Glucocorticoid receptor binding	+	0.8096	80.96%
Aromatase binding	+	0.6270	62.70%
PPAR gamma	+	0.7597	75.97%
Honey bee toxicity	-	0.9039	90.39%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9926	99.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.29%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.25%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.90%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.26%	91.11%
CHEMBL3194	P02766	Transthyretin	94.08%	90.71%
CHEMBL2581	P07339	Cathepsin D	93.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.21%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.90%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.72%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.26%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	89.09%	90.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.93%	95.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.88%	91.71%
CHEMBL4208	P20618	Proteasome component C5	83.99%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.94%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.40%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584893
• LOTUS: LTS0156089
• wikiData: Q77377627