8-alpha-11-Elemodiol

Details

• Internal ID: ac491d17-f2e5-4982-9e3f-0643343dd990
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (1R,4R,5S)-5-ethenyl-2-(2-hydroxypropan-2-yl)-4-prop-1-en-2-ylcyclohexan-1-ol
• SMILES (Canonical): CC(=C)C1CC(C(CC1C=C)O)C(C)(C)O
• SMILES (Isomeric): CC(=C)[C@@H]1CC([C@@H](C[C@H]1C=C)O)C(C)(C)O
• InChI: InChI=1S/C14H24O2/c1-6-10-7-13(15)12(14(4,5)16)8-11(10)9(2)3/h6,10-13,15-16H,1-2,7-8H2,3-5H3/t10-,11+,12?,13-/m1/s1
• InChI Key: QKVCTWTVHSDDGI-ZGVCCVRISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₂
• Molecular Weight: 224.34 g/mol
• Exact Mass: 224.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• QKVCTWTVHSDDGI-ZGVCCVRISA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9835	98.35%
Caco-2	-	0.8157	81.57%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5397	53.97%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9423	94.23%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9558	95.58%
P-glycoprotein inhibitior	-	0.9593	95.93%
P-glycoprotein substrate	-	0.8170	81.70%
CYP3A4 substrate	-	0.5339	53.39%
CYP2C9 substrate	-	0.6069	60.69%
CYP2D6 substrate	-	0.7450	74.50%
CYP3A4 inhibition	-	0.7589	75.89%
CYP2C9 inhibition	-	0.7554	75.54%
CYP2C19 inhibition	-	0.6188	61.88%
CYP2D6 inhibition	-	0.9297	92.97%
CYP1A2 inhibition	-	0.8422	84.22%
CYP2C8 inhibition	-	0.9178	91.78%
CYP inhibitory promiscuity	-	0.7487	74.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8528	85.28%
Carcinogenicity (trinary)	Non-required	0.6053	60.53%
Eye corrosion	-	0.9472	94.72%
Eye irritation	-	0.7624	76.24%
Skin irritation	+	0.4896	48.96%
Skin corrosion	-	0.8760	87.60%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4833	48.33%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.6744	67.44%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.6164	61.64%
Acute Oral Toxicity (c)	III	0.6476	64.76%
Estrogen receptor binding	-	0.7778	77.78%
Androgen receptor binding	-	0.7528	75.28%
Thyroid receptor binding	-	0.6326	63.26%
Glucocorticoid receptor binding	-	0.5779	57.79%
Aromatase binding	-	0.7952	79.52%
PPAR gamma	-	0.7431	74.31%
Honey bee toxicity	-	0.5714	57.14%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9392	93.92%

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	91.73%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.68%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	89.47%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.81%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.43%	96.95%
CHEMBL2581	P07339	Cathepsin D	82.04%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.29%	97.09%

Plants that contains it

• Artemisia capillaris

Cross-Links

• PubChem: 91746673
• NPASS: NPC133513