Chamomillol

Details

• Internal ID: 07456f65-b739-4627-96e5-89adec9d0b45
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol
• SMILES (Canonical): CC1CCC(C2C1CCC(=C2)C)(C(C)C)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]([C@@H]2[C@H]1CCC(=C2)C)(C(C)C)O
• InChI: InChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m1/s1
• InChI Key: MUROKQYXIPVTGD-QPSCCSFWSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.198365449 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.78
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• Muurol-4-en-7-ol
• DTXSID401119399
• 86341-93-7
• rel-(1R,4S,4aR,8aS)-1,2,3,4,4a,5,6,8a-Octahydro-4,7-dimethyl-1-(1-methylethyl)-1-naphthalenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.8836	88.36%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4594	45.94%
OATP2B1 inhibitior	-	0.8462	84.62%
OATP1B1 inhibitior	+	0.9477	94.77%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9061	90.61%
P-glycoprotein inhibitior	-	0.9549	95.49%
P-glycoprotein substrate	-	0.8077	80.77%
CYP3A4 substrate	+	0.5104	51.04%
CYP2C9 substrate	-	0.5471	54.71%
CYP2D6 substrate	-	0.7267	72.67%
CYP3A4 inhibition	-	0.8359	83.59%
CYP2C9 inhibition	-	0.7000	70.00%
CYP2C19 inhibition	-	0.6108	61.08%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.8334	83.34%
CYP2C8 inhibition	-	0.9241	92.41%
CYP inhibitory promiscuity	-	0.8326	83.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5844	58.44%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.7204	72.04%
Skin irritation	+	0.6655	66.55%
Skin corrosion	-	0.9482	94.82%
Ames mutagenesis	-	0.8770	87.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4657	46.57%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6876	68.76%
skin sensitisation	+	0.7250	72.50%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8932	89.32%
Acute Oral Toxicity (c)	III	0.8519	85.19%
Estrogen receptor binding	-	0.8332	83.32%
Androgen receptor binding	+	0.5562	55.62%
Thyroid receptor binding	-	0.5981	59.81%
Glucocorticoid receptor binding	-	0.6816	68.16%
Aromatase binding	-	0.7676	76.76%
PPAR gamma	-	0.8462	84.62%
Honey bee toxicity	-	0.9130	91.30%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9744	97.44%

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	94.70%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.60%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	88.06%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.40%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.75%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.63%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.78%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.58%	93.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.18%	94.80%

Plants that contains it

• Ageratina adenophora
• Chiloscyphus rivularis
• Conocarpus erectus
• Fabiana imbricata
• Lupinus pilosus
• Magnolia fraseri
• Rubus occidentalis

Cross-Links

• PubChem: 102095305
• NPASS: NPC228069
• LOTUS: LTS0131143
• wikiData: Q104375975