Isoharzianic acid

Details

• Internal ID: 104d3a71-f5bf-4f28-bb4c-f9cf97a878c4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids
• IUPAC Name: 2-hydroxy-2-[[(2R)-4-(1-hydroxyocta-2,4-dienylidene)-1-methyl-3,5-dioxopyrrolidin-2-yl]methyl]-3-methylbutanoic acid
• InChI: InChI=1S/C19H27NO6/c1-5-6-7-8-9-10-14(21)15-16(22)13(20(4)17(15)23)11-19(26,12(2)3)18(24)25/h7-10,12-13,21,26H,5-6,11H2,1-4H3,(H,24,25)/t13-,19?/m1/s1
• InChI Key: FQSWTHMMNDRFAI-BSOCMFCZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₇NO₆
• Molecular Weight: 365.40 g/mol
• Exact Mass: 365.18383758 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 1.98
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9017	90.17%
Caco-2	-	0.5303	53.03%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5837	58.37%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8750	87.50%
OATP1B3 inhibitior	+	0.9300	93.00%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8822	88.22%
BSEP inhibitior	-	0.5767	57.67%
P-glycoprotein inhibitior	-	0.8466	84.66%
P-glycoprotein substrate	-	0.7362	73.62%
CYP3A4 substrate	+	0.5358	53.58%
CYP2C9 substrate	-	0.7897	78.97%
CYP2D6 substrate	-	0.8966	89.66%
CYP3A4 inhibition	-	0.8919	89.19%
CYP2C9 inhibition	-	0.8522	85.22%
CYP2C19 inhibition	-	0.8120	81.20%
CYP2D6 inhibition	-	0.9242	92.42%
CYP1A2 inhibition	-	0.8401	84.01%
CYP2C8 inhibition	-	0.8583	85.83%
CYP inhibitory promiscuity	-	0.9698	96.98%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5370	53.70%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.9482	94.82%
Skin irritation	-	0.7520	75.20%
Skin corrosion	-	0.8945	89.45%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4523	45.23%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8331	83.31%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8439	84.39%
Acute Oral Toxicity (c)	III	0.5629	56.29%
Estrogen receptor binding	+	0.6549	65.49%
Androgen receptor binding	+	0.6495	64.95%
Thyroid receptor binding	+	0.6084	60.84%
Glucocorticoid receptor binding	+	0.7022	70.22%
Aromatase binding	-	0.5896	58.96%
PPAR gamma	+	0.6359	63.59%
Honey bee toxicity	-	0.8446	84.46%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.4307	43.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.40%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.36%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.32%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.57%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.21%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.86%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.22%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.96%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.56%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.47%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584312
• LOTUS: LTS0243277
• wikiData: Q77310193