Pertilide

Details

• Internal ID: 1db586bb-863f-4705-b11f-59235f77e9a0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (9Z)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione
• SMILES (Canonical): CC1=CCC2C(CC3=CCC1OC3=O)OC(=O)C2=C
• SMILES (Isomeric): C/C/1=C/CC2C(CC3=CCC1OC3=O)OC(=O)C2=C
• InChI: InChI=1S/C15H16O4/c1-8-3-5-11-9(2)14(16)19-13(11)7-10-4-6-12(8)18-15(10)17/h3-4,11-13H,2,5-7H2,1H3/b8-3-
• InChI Key: AESSLYMIMCLSHB-BAQGIRSFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 82003-39-2
• DTXSID40420465
• NSC363985
• NSC-363985

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.7446	74.46%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7497	74.97%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.9166	91.66%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8174	81.74%
P-glycoprotein inhibitior	-	0.8685	86.85%
P-glycoprotein substrate	-	0.9014	90.14%
CYP3A4 substrate	-	0.5181	51.81%
CYP2C9 substrate	-	0.8175	81.75%
CYP2D6 substrate	-	0.8726	87.26%
CYP3A4 inhibition	-	0.8203	82.03%
CYP2C9 inhibition	-	0.9023	90.23%
CYP2C19 inhibition	-	0.8397	83.97%
CYP2D6 inhibition	-	0.9281	92.81%
CYP1A2 inhibition	-	0.6476	64.76%
CYP2C8 inhibition	-	0.7629	76.29%
CYP inhibitory promiscuity	-	0.9053	90.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9642	96.42%
Carcinogenicity (trinary)	Non-required	0.6265	62.65%
Eye corrosion	-	0.9112	91.12%
Eye irritation	-	0.5457	54.57%
Skin irritation	-	0.5578	55.78%
Skin corrosion	-	0.8800	88.00%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4848	48.48%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.6830	68.30%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.7995	79.95%
Acute Oral Toxicity (c)	III	0.5959	59.59%
Estrogen receptor binding	-	0.6497	64.97%
Androgen receptor binding	-	0.5862	58.62%
Thyroid receptor binding	-	0.7193	71.93%
Glucocorticoid receptor binding	+	0.5634	56.34%
Aromatase binding	-	0.6232	62.32%
PPAR gamma	-	0.5689	56.89%
Honey bee toxicity	-	0.8284	82.84%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9888	98.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.06%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.59%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.68%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.47%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	81.87%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.51%	93.56%

Plants that contains it

• Pertya glabrescens

Cross-Links

• PubChem: 5477867
• LOTUS: LTS0128436
• wikiData: Q82231753