Daucic acid

Details

• Internal ID: 30997283-33f5-4170-9a99-c64b48e4d83e
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
• IUPAC Name: 3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid
• SMILES (Canonical): C1=C(OC(C(C1O)O)C(=O)O)C(=O)O
• SMILES (Isomeric): C1=C(OC(C(C1O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C7H8O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1-2,4-5,8-9H,(H,10,11)(H,12,13)
• InChI Key: KUKCUROTFRBUNU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₈O₇
• Molecular Weight: 204.13 g/mol
• Exact Mass: 204.02700259 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -1.84
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• 3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid
• DTXSID40955641
• CHEBI:172444
• 2,6-Anhydro-3-deoxyhept-2-enaric acid
• 2,6-Anhydro-3-deoxy-D-xylo-hept-2-enaric acid, 9CI

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.9692	96.92%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6575	65.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9275	92.75%
OATP1B3 inhibitior	+	0.9746	97.46%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9944	99.44%
P-glycoprotein inhibitior	-	0.9777	97.77%
P-glycoprotein substrate	-	0.9857	98.57%
CYP3A4 substrate	-	0.7261	72.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8877	88.77%
CYP3A4 inhibition	-	0.8827	88.27%
CYP2C9 inhibition	-	0.9342	93.42%
CYP2C19 inhibition	-	0.9366	93.66%
CYP2D6 inhibition	-	0.9633	96.33%
CYP1A2 inhibition	-	0.9662	96.62%
CYP2C8 inhibition	-	0.9575	95.75%
CYP inhibitory promiscuity	-	0.9562	95.62%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6641	66.41%
Eye corrosion	-	0.9642	96.42%
Eye irritation	+	0.7677	76.77%
Skin irritation	+	0.6172	61.72%
Skin corrosion	-	0.8757	87.57%
Ames mutagenesis	-	0.7947	79.47%
Human Ether-a-go-go-Related Gene inhibition	-	0.8610	86.10%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8052	80.52%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.4722	47.22%
Acute Oral Toxicity (c)	IV	0.5550	55.50%
Estrogen receptor binding	-	0.8979	89.79%
Androgen receptor binding	-	0.8372	83.72%
Thyroid receptor binding	-	0.7987	79.87%
Glucocorticoid receptor binding	-	0.7073	70.73%
Aromatase binding	-	0.8995	89.95%
PPAR gamma	-	0.8741	87.41%
Honey bee toxicity	-	0.9015	90.15%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.6833	68.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293294	P51151	Ras-related protein Rab-9A	87.88%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.03%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.12%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.88%	93.56%

Plants that contains it

• Daucus carota

Cross-Links

• PubChem: 5316316
• NPASS: NPC109054