Idiadione

Details

• Internal ID: 45217f96-cfc9-4463-9c5f-9c5886b9c5dd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (6E,10S,14E)-17-(furan-3-yl)-2,6,10,14-tetramethylheptadeca-6,14-diene-4,12-dione
• InChI: InChI=1S/C25H38O3/c1-19(2)14-24(26)15-20(3)8-6-9-21(4)16-25(27)17-22(5)10-7-11-23-12-13-28-18-23/h8,10,12-13,18-19,21H,6-7,9,11,14-17H2,1-5H3/b20-8+,22-10+/t21-/m0/s1
• InChI Key: SKUOPEHHKXBWPS-CRIKYYJDSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₃
• Molecular Weight: 386.60 g/mol
• Exact Mass: 386.28209507 g/mol
• Topological Polar Surface Area (TPSA): 47.30 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 6.88
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	-	0.5339	53.39%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6053	60.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8254	82.54%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.9035	90.35%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7384	73.84%
P-glycoprotein inhibitior	+	0.7071	70.71%
P-glycoprotein substrate	-	0.5541	55.41%
CYP3A4 substrate	+	0.5439	54.39%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	-	0.7538	75.38%
CYP3A4 inhibition	-	0.7830	78.30%
CYP2C9 inhibition	-	0.6266	62.66%
CYP2C19 inhibition	-	0.5942	59.42%
CYP2D6 inhibition	-	0.9035	90.35%
CYP1A2 inhibition	+	0.5680	56.80%
CYP2C8 inhibition	-	0.8532	85.32%
CYP inhibitory promiscuity	-	0.5996	59.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5856	58.56%
Eye corrosion	-	0.9052	90.52%
Eye irritation	-	0.9030	90.30%
Skin irritation	-	0.5125	51.25%
Skin corrosion	-	0.9358	93.58%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8242	82.42%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.5891	58.91%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5397	53.97%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5325	53.25%
Acute Oral Toxicity (c)	III	0.7140	71.40%
Estrogen receptor binding	-	0.5968	59.68%
Androgen receptor binding	-	0.6360	63.60%
Thyroid receptor binding	+	0.5499	54.99%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5532	55.32%
PPAR gamma	+	0.5864	58.64%
Honey bee toxicity	-	0.8996	89.96%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9817	98.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.18%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.99%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	93.87%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.39%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.98%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.39%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.98%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.66%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.36%	96.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.15%	83.10%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.40%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.68%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.39%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11280638
• LOTUS: LTS0178507
• wikiData: Q105255046