CID 15541534

Details

• Internal ID: b61745d9-d3e8-4770-be8b-fe261748c9df
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: (1S,3aS,4S,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol
• InChI: InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)13(14)9-12/h9-11,13-14,16H,5-8H2,1-4H3/t11-,13-,14-,15-/m0/s1
• InChI Key: TUFHRGQKTXJXPF-MXAVVETBSA-N
• Popularity: 0 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: 3.50
• Atomic LogP (AlogP): 3.78
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.8236	82.36%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5932	59.32%
OATP2B1 inhibitior	-	0.8435	84.35%
OATP1B1 inhibitior	+	0.9032	90.32%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9325	93.25%
P-glycoprotein inhibitior	-	0.9033	90.33%
P-glycoprotein substrate	-	0.8521	85.21%
CYP3A4 substrate	+	0.5731	57.31%
CYP2C9 substrate	-	0.5471	54.71%
CYP2D6 substrate	-	0.7267	72.67%
CYP3A4 inhibition	-	0.9007	90.07%
CYP2C9 inhibition	-	0.6630	66.30%
CYP2C19 inhibition	-	0.7143	71.43%
CYP2D6 inhibition	-	0.9402	94.02%
CYP1A2 inhibition	-	0.6462	64.62%
CYP2C8 inhibition	-	0.8787	87.87%
CYP inhibitory promiscuity	-	0.8787	87.87%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5713	57.13%
Eye corrosion	-	0.9645	96.45%
Eye irritation	-	0.5992	59.92%
Skin irritation	+	0.7351	73.51%
Skin corrosion	-	0.9447	94.47%
Ames mutagenesis	-	0.8770	87.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4628	46.28%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6237	62.37%
skin sensitisation	+	0.6370	63.70%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8201	82.01%
Acute Oral Toxicity (c)	III	0.7693	76.93%
Estrogen receptor binding	-	0.7817	78.17%
Androgen receptor binding	-	0.6218	62.18%
Thyroid receptor binding	-	0.5115	51.15%
Glucocorticoid receptor binding	-	0.6705	67.05%
Aromatase binding	-	0.7493	74.93%
PPAR gamma	-	0.8700	87.00%
Honey bee toxicity	-	0.8671	86.71%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9274	92.74%

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	95.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.49%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.14%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.68%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.55%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.50%	93.56%
CHEMBL2581	P07339	Cathepsin D	83.41%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.50%	100.00%
CHEMBL1871	P10275	Androgen Receptor	80.78%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.47%	95.89%

Plants that contains it

• Guarea macrophylla

Cross-Links

• PubChem: 15541534
• LOTUS: LTS0258551
• wikiData: Q105264719