Iakyricidin C

Details

• Internal ID: 246176b7-69aa-4921-8522-da349ca2c9a9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-[(2E,5E)-7-[(1S,2R,3S,4R,5S)-2-[(E)-but-2-en-2-yl]-3,4-dihydroxy-3,5-dimethylcyclopentyl]-3-methylocta-2,5,7-trienyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one
• InChI: InChI=1S/C28H41NO5/c1-10-17(3)23-22(20(6)26(31)28(23,7)32)18(4)13-11-12-16(2)14-15-21-19(5)24(30)25(33-8)27(29-21)34-9/h10-11,13-14,20,22-23,26,31-32H,4,12,15H2,1-3,5-9H3,(H,29,30)/b13-11+,16-14+,17-10+/t20-,22-,23-,26+,28-/m0/s1
• InChI Key: MKFMMHJMUPASHO-GZOGLLNSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₁NO₅
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.29847341 g/mol
• Topological Polar Surface Area (TPSA): 88.00 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 4.65
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9752	97.52%
Caco-2	-	0.6366	63.66%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5649	56.49%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8429	84.29%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8811	88.11%
P-glycoprotein inhibitior	+	0.7765	77.65%
P-glycoprotein substrate	+	0.5650	56.50%
CYP3A4 substrate	+	0.6759	67.59%
CYP2C9 substrate	-	0.6041	60.41%
CYP2D6 substrate	-	0.8260	82.60%
CYP3A4 inhibition	-	0.8643	86.43%
CYP2C9 inhibition	-	0.8148	81.48%
CYP2C19 inhibition	-	0.7078	70.78%
CYP2D6 inhibition	-	0.8513	85.13%
CYP1A2 inhibition	-	0.6012	60.12%
CYP2C8 inhibition	+	0.5109	51.09%
CYP inhibitory promiscuity	-	0.8188	81.88%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8811	88.11%
Carcinogenicity (trinary)	Non-required	0.6407	64.07%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9423	94.23%
Skin irritation	-	0.7641	76.41%
Skin corrosion	-	0.9339	93.39%
Ames mutagenesis	+	0.5846	58.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.9048	90.48%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.5199	51.99%
skin sensitisation	-	0.8118	81.18%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7744	77.44%
Acute Oral Toxicity (c)	III	0.5381	53.81%
Estrogen receptor binding	+	0.6533	65.33%
Androgen receptor binding	+	0.7080	70.80%
Thyroid receptor binding	+	0.6948	69.48%
Glucocorticoid receptor binding	+	0.6454	64.54%
Aromatase binding	+	0.6537	65.37%
PPAR gamma	+	0.6588	65.88%
Honey bee toxicity	-	0.6311	63.11%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8579	85.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	96.30%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.34%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.11%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.92%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.26%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.06%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.74%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.14%	99.23%
CHEMBL1902	P62942	FK506-binding protein 1A	83.23%	97.05%
CHEMBL2581	P07339	Cathepsin D	81.27%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.22%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.42%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682089
• LOTUS: LTS0257104
• wikiData: Q105165920