1,7,7a-trimethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-1-carboxylic acid

Details

• Internal ID: 4d978c76-31af-4cfb-80f2-4d8cb8f320af
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aristolane sesquiterpenoids
• IUPAC Name: 1,7,7a-trimethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-1-carboxylic acid
• InChI: InChI=1S/C15H22O2/c1-9-5-4-6-10-7-8-11-12(14(9,10)2)15(11,3)13(16)17/h7,9,11-12H,4-6,8H2,1-3H3,(H,16,17)
• InChI Key: PRPOHLJKTWVIRD-UHFFFAOYSA-N
• Popularity: 0 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: 3.40
• Atomic LogP (AlogP): 3.48
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.9197	91.97%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4402	44.02%
OATP2B1 inhibitior	-	0.8493	84.93%
OATP1B1 inhibitior	+	0.9076	90.76%
OATP1B3 inhibitior	+	0.8356	83.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.9401	94.01%
P-glycoprotein inhibitior	-	0.9390	93.90%
P-glycoprotein substrate	-	0.8816	88.16%
CYP3A4 substrate	+	0.5236	52.36%
CYP2C9 substrate	-	0.5859	58.59%
CYP2D6 substrate	-	0.8733	87.33%
CYP3A4 inhibition	-	0.9155	91.55%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.5523	55.23%
CYP2D6 inhibition	-	0.9141	91.41%
CYP1A2 inhibition	-	0.5583	55.83%
CYP2C8 inhibition	-	0.7735	77.35%
CYP inhibitory promiscuity	-	0.8223	82.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6020	60.20%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.8628	86.28%
Skin irritation	-	0.5622	56.22%
Skin corrosion	-	0.9698	96.98%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7026	70.26%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5993	59.93%
skin sensitisation	+	0.5829	58.29%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5052	50.52%
Acute Oral Toxicity (c)	III	0.8152	81.52%
Estrogen receptor binding	-	0.5884	58.84%
Androgen receptor binding	-	0.5229	52.29%
Thyroid receptor binding	-	0.6337	63.37%
Glucocorticoid receptor binding	+	0.5969	59.69%
Aromatase binding	-	0.5637	56.37%
PPAR gamma	-	0.6255	62.55%
Honey bee toxicity	-	0.9514	95.14%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
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	95.87%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.38%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.29%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.10%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	84.73%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.88%	91.19%
CHEMBL2581	P07339	Cathepsin D	83.80%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.08%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.01%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.62%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.47%	86.33%

Plants that contains it

• Bazzania tridens

Cross-Links

• PubChem: 163050269
• LOTUS: LTS0257679
• wikiData: Q105213862