Hydrogrammic acid

Details

• Internal ID: 0a3e7a2b-0b3f-4d94-b37f-526a525657de
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylic acid
• InChI: InChI=1S/C15H16O4/c1-8-3-11-10(12(8)13(18)19)4-9(5-16)15(7-17)6-14(11,15)2/h4-5,7,10-11H,3,6H2,1-2H3,(H,18,19)/t10-,11-,14+,15+/m0/s1
• InChI Key: YUNUPXLLGHNNNK-UOVKNHIHSA-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): 71.40 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9836	98.36%
Caco-2	+	0.5270	52.70%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6201	62.01%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8068	80.68%
OATP1B3 inhibitior	+	0.9310	93.10%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7887	78.87%
P-glycoprotein inhibitior	-	0.9566	95.66%
P-glycoprotein substrate	-	0.8651	86.51%
CYP3A4 substrate	+	0.5200	52.00%
CYP2C9 substrate	-	0.7859	78.59%
CYP2D6 substrate	-	0.9118	91.18%
CYP3A4 inhibition	-	0.8225	82.25%
CYP2C9 inhibition	-	0.8746	87.46%
CYP2C19 inhibition	-	0.8898	88.98%
CYP2D6 inhibition	-	0.9233	92.33%
CYP1A2 inhibition	-	0.6532	65.32%
CYP2C8 inhibition	-	0.5692	56.92%
CYP inhibitory promiscuity	-	0.9038	90.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7930	79.30%
Carcinogenicity (trinary)	Non-required	0.6383	63.83%
Eye corrosion	-	0.9689	96.89%
Eye irritation	-	0.9319	93.19%
Skin irritation	+	0.5143	51.43%
Skin corrosion	-	0.9422	94.22%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7296	72.96%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5301	53.01%
skin sensitisation	+	0.5580	55.80%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5737	57.37%
Acute Oral Toxicity (c)	III	0.5496	54.96%
Estrogen receptor binding	-	0.6040	60.40%
Androgen receptor binding	+	0.5619	56.19%
Thyroid receptor binding	-	0.7068	70.68%
Glucocorticoid receptor binding	-	0.5912	59.12%
Aromatase binding	-	0.6014	60.14%
PPAR gamma	-	0.5423	54.23%
Honey bee toxicity	-	0.9511	95.11%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.64%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.85%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	89.00%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.42%	93.00%
CHEMBL2581	P07339	Cathepsin D	86.97%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.52%	100.00%
CHEMBL5028	O14672	ADAM10	81.91%	97.50%
CHEMBL4072	P07858	Cathepsin B	80.32%	93.67%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.01%	93.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.01%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10658990
• LOTUS: LTS0244133
• wikiData: Q77421188