Glaucanic acid

Details

• Internal ID: 1ce4b61e-4b08-41e3-85a5-579b2b7e69a6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: (3R,7E,9S,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
• InChI: InChI=1S/C18H20O6/c1-4-9-6-11-12(15(20)23-14(11)19)8-18(3)13(7-10(9)5-2)16(21)24-17(18)22/h7,9-10H,4-6,8H2,1-3H3/b13-7-/t9-,10+,18+/m0/s1
• InChI Key: RUGDWJCVKKJESL-UXTAJBLDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₆
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.12598835 g/mol
• Topological Polar Surface Area (TPSA): 86.70 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.23
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.9206	92.06%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4770	47.70%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8826	88.26%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6326	63.26%
P-glycoprotein inhibitior	-	0.6525	65.25%
P-glycoprotein substrate	-	0.7764	77.64%
CYP3A4 substrate	+	0.5364	53.64%
CYP2C9 substrate	-	0.8093	80.93%
CYP2D6 substrate	-	0.8737	87.37%
CYP3A4 inhibition	-	0.6684	66.84%
CYP2C9 inhibition	-	0.8035	80.35%
CYP2C19 inhibition	-	0.8370	83.70%
CYP2D6 inhibition	-	0.9473	94.73%
CYP1A2 inhibition	-	0.5294	52.94%
CYP2C8 inhibition	-	0.7360	73.60%
CYP inhibitory promiscuity	-	0.8401	84.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.4069	40.69%
Eye corrosion	-	0.9440	94.40%
Eye irritation	-	0.8988	89.88%
Skin irritation	+	0.5157	51.57%
Skin corrosion	-	0.8426	84.26%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4455	44.55%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.6581	65.81%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.5608	56.08%
Acute Oral Toxicity (c)	III	0.6553	65.53%
Estrogen receptor binding	+	0.5478	54.78%
Androgen receptor binding	+	0.6164	61.64%
Thyroid receptor binding	-	0.7333	73.33%
Glucocorticoid receptor binding	+	0.6317	63.17%
Aromatase binding	-	0.6538	65.38%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8834	88.34%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9968	99.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.36%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.84%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.73%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.56%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.86%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.61%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.65%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101306742
• LOTUS: LTS0000694
• wikiData: Q105245599