(3R,4R,7S,7aS)-7-bromo-3-(1-hydroxy-2-methylprop-2-enyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol

Details

• Internal ID: 6aa668fd-2a3e-45f1-a08e-b63ac8813a56
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R,4R,7S,7aS)-7-bromo-3-(1-hydroxy-2-methylprop-2-enyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
• InChI: InChI=1S/C15H25BrO2/c1-9(2)12(17)10-5-7-14(3)11(16)6-8-15(4,18)13(10)14/h10-13,17-18H,1,5-8H2,2-4H3/t10-,11-,12?,13?,14+,15+/m0/s1
• InChI Key: CLUMRIQLNFWQES-MFRHYSLFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₅BrO₂
• Molecular Weight: 317.26 g/mol
• Exact Mass: 316.10379 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.26
• 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	+	0.9958	99.58%
Caco-2	+	0.4925	49.25%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5918	59.18%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.9414	94.14%
OATP1B3 inhibitior	+	0.8974	89.74%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8813	88.13%
P-glycoprotein inhibitior	-	0.9352	93.52%
P-glycoprotein substrate	-	0.8823	88.23%
CYP3A4 substrate	+	0.6170	61.70%
CYP2C9 substrate	-	0.5858	58.58%
CYP2D6 substrate	-	0.7472	74.72%
CYP3A4 inhibition	-	0.6956	69.56%
CYP2C9 inhibition	-	0.7547	75.47%
CYP2C19 inhibition	-	0.8317	83.17%
CYP2D6 inhibition	-	0.9210	92.10%
CYP1A2 inhibition	-	0.7440	74.40%
CYP2C8 inhibition	-	0.9222	92.22%
CYP inhibitory promiscuity	-	0.7671	76.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8194	81.94%
Carcinogenicity (trinary)	Non-required	0.5102	51.02%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.7085	70.85%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9433	94.33%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6046	60.46%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5574	55.74%
skin sensitisation	-	0.5931	59.31%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.5343	53.43%
Acute Oral Toxicity (c)	III	0.7008	70.08%
Estrogen receptor binding	-	0.5130	51.30%
Androgen receptor binding	+	0.5679	56.79%
Thyroid receptor binding	+	0.5163	51.63%
Glucocorticoid receptor binding	+	0.5656	56.56%
Aromatase binding	-	0.5896	58.96%
PPAR gamma	-	0.7452	74.52%
Honey bee toxicity	-	0.8270	82.70%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9939	99.39%

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	96.18%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.43%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.77%	96.38%
CHEMBL2581	P07339	Cathepsin D	87.74%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.07%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.72%	91.11%
CHEMBL1871	P10275	Androgen Receptor	86.61%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.37%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.53%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.91%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.77%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.95%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.60%	91.19%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.96%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163190038
• LOTUS: LTS0032383
• wikiData: Q104963953