Norecasantalic acid

Details

• Internal ID: 5c614b7c-6f58-4f2d-80e7-195d18cc3293
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 2-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)acetic acid
• SMILES (Canonical): CC1(C2CC3C1(C3C2)C)CC(=O)O
• SMILES (Isomeric): CC1(C2CC3C1(C3C2)C)CC(=O)O
• InChI: InChI=1S/C11H16O2/c1-10(5-9(12)13)6-3-7-8(4-6)11(7,10)2/h6-8H,3-5H2,1-2H3,(H,12,13)
• InChI Key: LDSSHHGVKDZTIX-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₂
• Molecular Weight: 180.24 g/mol
• Exact Mass: 180.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• Nortricycloekasantalic acid
• Eka-Nortricyclosantalic acid
• CHEBI:185885
• 10,11,12,13-Tetranor-a-santalan-9-oic acid
• 2-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)acetic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.8032	80.32%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5240	52.40%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.9370	93.70%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9217	92.17%
P-glycoprotein inhibitior	-	0.9613	96.13%
P-glycoprotein substrate	-	0.9299	92.99%
CYP3A4 substrate	-	0.5499	54.99%
CYP2C9 substrate	-	0.5708	57.08%
CYP2D6 substrate	-	0.8645	86.45%
CYP3A4 inhibition	-	0.8900	89.00%
CYP2C9 inhibition	-	0.8927	89.27%
CYP2C19 inhibition	-	0.8932	89.32%
CYP2D6 inhibition	-	0.9454	94.54%
CYP1A2 inhibition	-	0.8009	80.09%
CYP2C8 inhibition	-	0.9540	95.40%
CYP inhibitory promiscuity	-	0.9585	95.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7113	71.13%
Carcinogenicity (trinary)	Non-required	0.6779	67.79%
Eye corrosion	-	0.9516	95.16%
Eye irritation	+	0.8285	82.85%
Skin irritation	+	0.5292	52.92%
Skin corrosion	-	0.9329	93.29%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7643	76.43%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5406	54.06%
skin sensitisation	+	0.5384	53.84%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7748	77.48%
Acute Oral Toxicity (c)	III	0.7561	75.61%
Estrogen receptor binding	-	0.6983	69.83%
Androgen receptor binding	-	0.5538	55.38%
Thyroid receptor binding	-	0.8654	86.54%
Glucocorticoid receptor binding	-	0.8280	82.80%
Aromatase binding	-	0.8261	82.61%
PPAR gamma	-	0.7494	74.94%
Honey bee toxicity	-	0.9044	90.44%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9870	98.70%

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	97.21%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.71%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.43%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	88.63%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	85.45%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.20%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.45%	97.09%

Plants that contains it

• Santalum album

Cross-Links

• PubChem: 100966488
• LOTUS: LTS0020002
• wikiData: Q105150358