Isocryptoporic acid H

Details

• Internal ID: 9dfbbf84-4ad0-41d9-8173-cac341345b95
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: (1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid
• InChI: InChI=1S/C21H32O7/c1-12-6-7-15-20(2,3)8-5-9-21(15,4)14(12)11-28-17(19(26)27)13(18(24)25)10-16(22)23/h6,13-15,17H,5,7-11H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)/t13-,14-,15-,17+,21+/m0/s1
• InChI Key: PGTQRMPLONEWBV-YIBSWQHHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₇
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.21480336 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 4
• 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	+	0.9834	98.34%
Caco-2	-	0.6782	67.82%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8834	88.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8501	85.01%
OATP1B3 inhibitior	+	0.8540	85.40%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6483	64.83%
BSEP inhibitior	-	0.5542	55.42%
P-glycoprotein inhibitior	-	0.6943	69.43%
P-glycoprotein substrate	-	0.8146	81.46%
CYP3A4 substrate	+	0.5873	58.73%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	-	0.8712	87.12%
CYP3A4 inhibition	-	0.7447	74.47%
CYP2C9 inhibition	-	0.7338	73.38%
CYP2C19 inhibition	-	0.8596	85.96%
CYP2D6 inhibition	-	0.9423	94.23%
CYP1A2 inhibition	-	0.8340	83.40%
CYP2C8 inhibition	-	0.6716	67.16%
CYP inhibitory promiscuity	-	0.8129	81.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6579	65.79%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8999	89.99%
Skin irritation	-	0.6221	62.21%
Skin corrosion	-	0.9749	97.49%
Ames mutagenesis	-	0.6854	68.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5331	53.31%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5173	51.73%
skin sensitisation	-	0.7193	71.93%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7135	71.35%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8373	83.73%
Acute Oral Toxicity (c)	III	0.4954	49.54%
Estrogen receptor binding	+	0.7014	70.14%
Androgen receptor binding	+	0.5891	58.91%
Thyroid receptor binding	+	0.5663	56.63%
Glucocorticoid receptor binding	+	0.7653	76.53%
Aromatase binding	-	0.5265	52.65%
PPAR gamma	+	0.7079	70.79%
Honey bee toxicity	-	0.8948	89.48%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7650	76.50%
Fish aquatic toxicity	+	0.9964	99.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.25%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.42%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.79%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	89.01%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.31%	97.25%
CHEMBL5028	O14672	ADAM10	86.38%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.08%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.66%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.39%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.30%	93.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.67%	96.38%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.10%	93.04%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.20%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.09%	94.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588628
• LOTUS: LTS0254838
• wikiData: Q105208697