Canusesnol F

Details

• Internal ID: ac52168c-fa71-41ae-880e-80fa21f2518c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 2-(5,7-dihydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
• SMILES (Canonical): CC1C(CC(C2=CCC(CC12C)C(=C)C(=O)O)O)O
• SMILES (Isomeric): CC1C(CC(C2=CCC(CC12C)C(=C)C(=O)O)O)O
• InChI: InChI=1S/C15H22O4/c1-8(14(18)19)10-4-5-11-13(17)6-12(16)9(2)15(11,3)7-10/h5,9-10,12-13,16-17H,1,4,6-7H2,2-3H3,(H,18,19)
• InChI Key: LISPNEILPNWOAY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9860	98.60%
Caco-2	+	0.5485	54.85%
Blood Brain Barrier	-	0.5223	52.23%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5668	56.68%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9206	92.06%
OATP1B3 inhibitior	+	0.8698	86.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9338	93.38%
BSEP inhibitior	-	0.8486	84.86%
P-glycoprotein inhibitior	-	0.9382	93.82%
P-glycoprotein substrate	-	0.7380	73.80%
CYP3A4 substrate	+	0.5400	54.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8817	88.17%
CYP3A4 inhibition	-	0.6784	67.84%
CYP2C9 inhibition	-	0.8879	88.79%
CYP2C19 inhibition	-	0.8949	89.49%
CYP2D6 inhibition	-	0.9236	92.36%
CYP1A2 inhibition	-	0.8215	82.15%
CYP2C8 inhibition	-	0.8096	80.96%
CYP inhibitory promiscuity	-	0.8898	88.98%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5774	57.74%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9077	90.77%
Skin irritation	+	0.5582	55.82%
Skin corrosion	-	0.9152	91.52%
Ames mutagenesis	-	0.7344	73.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.7223	72.23%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.6341	63.41%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.4752	47.52%
Acute Oral Toxicity (c)	I	0.5406	54.06%
Estrogen receptor binding	+	0.6533	65.33%
Androgen receptor binding	-	0.5649	56.49%
Thyroid receptor binding	-	0.6092	60.92%
Glucocorticoid receptor binding	-	0.5623	56.23%
Aromatase binding	-	0.5134	51.34%
PPAR gamma	-	0.5999	59.99%
Honey bee toxicity	-	0.8959	89.59%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9937	99.37%

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	95.26%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.12%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.73%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.36%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.85%	95.50%
CHEMBL4208	P20618	Proteasome component C5	85.10%	90.00%
CHEMBL4040	P28482	MAP kinase ERK2	84.88%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.59%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.14%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.81%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.52%	97.09%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 72805829
• NPASS: NPC36598
• LOTUS: LTS0184528
• wikiData: Q105152351