7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol

Details

• Internal ID: d2716aa4-804e-4aca-ba79-36ae6eef0862
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: 7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol
• InChI: InChI=1S/C15H26O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8,10,12-14,16-17H,4-7,9H2,1-3H3
• InChI Key: IDZQOYPXKXBZAG-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: 2.50
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.8891	88.91%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Lysosomes	0.5321	53.21%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.9304	93.04%
OATP1B3 inhibitior	+	0.9671	96.71%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7885	78.85%
BSEP inhibitior	-	0.9384	93.84%
P-glycoprotein inhibitior	-	0.9386	93.86%
P-glycoprotein substrate	-	0.7888	78.88%
CYP3A4 substrate	+	0.5622	56.22%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.8197	81.97%
CYP2C9 inhibition	-	0.8098	80.98%
CYP2C19 inhibition	-	0.8955	89.55%
CYP2D6 inhibition	-	0.9293	92.93%
CYP1A2 inhibition	-	0.7803	78.03%
CYP2C8 inhibition	-	0.9111	91.11%
CYP inhibitory promiscuity	-	0.7770	77.70%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6467	64.67%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.7927	79.27%
Skin irritation	-	0.5827	58.27%
Skin corrosion	-	0.9604	96.04%
Ames mutagenesis	-	0.7937	79.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4437	44.37%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5515	55.15%
skin sensitisation	-	0.5997	59.97%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.9328	93.28%
Acute Oral Toxicity (c)	III	0.7470	74.70%
Estrogen receptor binding	-	0.5477	54.77%
Androgen receptor binding	-	0.5419	54.19%
Thyroid receptor binding	-	0.5702	57.02%
Glucocorticoid receptor binding	+	0.5861	58.61%
Aromatase binding	-	0.6418	64.18%
PPAR gamma	-	0.8536	85.36%
Honey bee toxicity	-	0.9453	94.53%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9042	90.42%

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	96.98%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.40%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.71%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	90.43%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.99%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.72%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	87.43%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	86.31%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.65%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.56%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	84.61%	94.75%
CHEMBL1871	P10275	Androgen Receptor	84.45%	96.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.73%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.17%	90.24%

Plants that contains it

• Epicharis densiflora

Cross-Links

• PubChem: 73799068
• LOTUS: LTS0088625
• wikiData: Q105111644