1,7-Diepi-8,15-cedranediol

Details

• Internal ID: aa0b02bf-73d2-4df0-b033-bc35eba7da1f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
• IUPAC Name: 8-(hydroxymethyl)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-ol
• SMILES (Canonical): CC1CCC2C13CCC(C(C3)C2(C)C)(CO)O
• SMILES (Isomeric): CC1CCC2C13CCC(C(C3)C2(C)C)(CO)O
• InChI: InChI=1S/C15H26O2/c1-10-4-5-11-13(2,3)12-8-14(10,11)6-7-15(12,17)9-16/h10-12,16-17H,4-9H2,1-3H3
• InChI Key: QKTKMDSUFFRLDB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 40768-81-8
• AKOS040760873
• 8-(hydroxymethyl)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	+	0.6247	62.47%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4911	49.11%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9314	93.14%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7792	77.92%
BSEP inhibitior	-	0.8616	86.16%
P-glycoprotein inhibitior	-	0.9518	95.18%
P-glycoprotein substrate	-	0.8893	88.93%
CYP3A4 substrate	+	0.5248	52.48%
CYP2C9 substrate	-	0.5853	58.53%
CYP2D6 substrate	-	0.7763	77.63%
CYP3A4 inhibition	-	0.9189	91.89%
CYP2C9 inhibition	-	0.7153	71.53%
CYP2C19 inhibition	-	0.8326	83.26%
CYP2D6 inhibition	-	0.9533	95.33%
CYP1A2 inhibition	-	0.6201	62.01%
CYP2C8 inhibition	-	0.8604	86.04%
CYP inhibitory promiscuity	-	0.9500	95.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7252	72.52%
Eye corrosion	-	0.9705	97.05%
Eye irritation	+	0.6698	66.98%
Skin irritation	-	0.6695	66.95%
Skin corrosion	-	0.9607	96.07%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5962	59.62%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5076	50.76%
skin sensitisation	-	0.5867	58.67%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7071	70.71%
Acute Oral Toxicity (c)	III	0.7815	78.15%
Estrogen receptor binding	+	0.5490	54.90%
Androgen receptor binding	-	0.6536	65.36%
Thyroid receptor binding	-	0.5557	55.57%
Glucocorticoid receptor binding	-	0.4639	46.39%
Aromatase binding	-	0.5222	52.22%
PPAR gamma	-	0.7505	75.05%
Honey bee toxicity	-	0.8345	83.45%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.6987	69.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.28%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.80%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.27%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.64%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.84%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.91%	95.89%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.04%	90.24%
CHEMBL226	P30542	Adenosine A1 receptor	82.97%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.64%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.52%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.48%	95.50%
CHEMBL206	P03372	Estrogen receptor alpha	80.15%	97.64%

Plants that contains it

• Artemisia annua

Cross-Links

• PubChem: 15931727
• LOTUS: LTS0242914
• wikiData: Q105223315