Sclerocarpic acid

Details

• Internal ID: 357f6f60-6267-4b25-a887-be8cfda345a3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (1R,6S,8S)-2,2-dimethyltricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid
• InChI: InChI=1S/C15H22O2/c1-14(2)6-3-4-11-8-10-9-15(11,14)7-5-12(10)13(16)17/h5,10-11H,3-4,6-9H2,1-2H3,(H,16,17)/t10-,11-,15+/m0/s1
• InChI Key: MQVGALKWIAYYHR-ZIBATOQPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• RefChem:931473
• (1R,6S,8S)-2,2-dimethyltricyclo(6.3.1.01,6)dodec-9-ene-9-carboxylic acid
• SCHEMBL30029187

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.8100	81.00%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4149	41.49%
OATP2B1 inhibitior	-	0.8486	84.86%
OATP1B1 inhibitior	+	0.9393	93.93%
OATP1B3 inhibitior	-	0.2153	21.53%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.8652	86.52%
P-glycoprotein inhibitior	-	0.9629	96.29%
P-glycoprotein substrate	-	0.8519	85.19%
CYP3A4 substrate	+	0.5462	54.62%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.9038	90.38%
CYP3A4 inhibition	-	0.9500	95.00%
CYP2C9 inhibition	-	0.6969	69.69%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.9045	90.45%
CYP1A2 inhibition	-	0.7899	78.99%
CYP2C8 inhibition	-	0.9000	90.00%
CYP inhibitory promiscuity	-	0.8468	84.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5959	59.59%
Eye corrosion	-	0.9759	97.59%
Eye irritation	+	0.5544	55.44%
Skin irritation	-	0.5883	58.83%
Skin corrosion	-	0.9762	97.62%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7401	74.01%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5765	57.65%
skin sensitisation	+	0.7282	72.82%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5966	59.66%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4921	49.21%
Acute Oral Toxicity (c)	III	0.7897	78.97%
Estrogen receptor binding	-	0.5198	51.98%
Androgen receptor binding	-	0.5943	59.43%
Thyroid receptor binding	-	0.5888	58.88%
Glucocorticoid receptor binding	+	0.5883	58.83%
Aromatase binding	-	0.6372	63.72%
PPAR gamma	-	0.5161	51.61%
Honey bee toxicity	-	0.9486	94.86%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5676	56.76%
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	97.29%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.97%	97.25%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.63%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.42%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.81%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.40%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.20%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.38%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.19%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.59%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.13%	99.23%

Plants that contains it

• Glyptopetalum sclerocarpum

Cross-Links

• PubChem: 100936084
• LOTUS: LTS0261928
• wikiData: Q105170294