Canusesnol H

Details

• Internal ID: 0a4e26f3-59f1-4fe3-bf39-e216be51655b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 1-[(2R,5R,7R,8S,8aR)-5,7-dihydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone
• SMILES (Canonical): CC1C(CC(C2=CCC(CC12C)C(=O)C)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H](C[C@H](C2=CC[C@H](C[C@]12C)C(=O)C)O)O
• InChI: InChI=1S/C14H22O3/c1-8-12(16)6-13(17)11-5-4-10(9(2)15)7-14(8,11)3/h5,8,10,12-13,16-17H,4,6-7H2,1-3H3/t8-,10-,12-,13-,14-/m1/s1
• InChI Key: ZHZBKRYUXNEVME-FRIOWNFISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₃
• Molecular Weight: 238.32 g/mol
• Exact Mass: 238.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.7916	79.16%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5308	53.08%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9352	93.52%
OATP1B3 inhibitior	+	0.9665	96.65%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8905	89.05%
P-glycoprotein inhibitior	-	0.9617	96.17%
P-glycoprotein substrate	-	0.7834	78.34%
CYP3A4 substrate	+	0.5530	55.30%
CYP2C9 substrate	-	0.8495	84.95%
CYP2D6 substrate	-	0.7671	76.71%
CYP3A4 inhibition	-	0.7411	74.11%
CYP2C9 inhibition	-	0.8196	81.96%
CYP2C19 inhibition	-	0.7922	79.22%
CYP2D6 inhibition	-	0.9227	92.27%
CYP1A2 inhibition	-	0.8075	80.75%
CYP2C8 inhibition	-	0.8869	88.69%
CYP inhibitory promiscuity	-	0.7272	72.72%
UGT catelyzed	+	0.7362	73.62%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4830	48.30%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9598	95.98%
Skin irritation	+	0.5696	56.96%
Skin corrosion	-	0.9311	93.11%
Ames mutagenesis	-	0.7744	77.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.8031	80.31%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.5972	59.72%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5756	57.56%
Acute Oral Toxicity (c)	I	0.4330	43.30%
Estrogen receptor binding	-	0.6916	69.16%
Androgen receptor binding	-	0.5970	59.70%
Thyroid receptor binding	-	0.6299	62.99%
Glucocorticoid receptor binding	-	0.6405	64.05%
Aromatase binding	-	0.6605	66.05%
PPAR gamma	-	0.7896	78.96%
Honey bee toxicity	-	0.8777	87.77%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9722	97.22%

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	97.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.39%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.89%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	85.31%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.51%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.53%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.30%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.09%	97.09%
CHEMBL4208	P20618	Proteasome component C5	82.73%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.95%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.33%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.75%	97.21%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.05%	85.30%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 11230153
• NPASS: NPC65632
• LOTUS: LTS0179879
• wikiData: Q105376135