(3S,4S,6S)-4,10-dibromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol

Details

• Internal ID: 09a25f7c-e684-4a87-bf0c-c266460626b4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (3S,4S,6S)-4,10-dibromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol
• InChI: InChI=1S/C15H22Br2O/c1-9-5-6-15(8-11(9)16)10(2)7-12(18)13(17)14(15,3)4/h7,12-13,18H,5-6,8H2,1-4H3/t12-,13+,15-/m0/s1
• InChI Key: QRVGGXHFBGZNEV-GUTXKFCHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂Br₂O
• Molecular Weight: 378.14 g/mol
• Exact Mass: 378.00169 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.94
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.8095	80.95%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5074	50.74%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.8909	89.09%
OATP1B3 inhibitior	+	0.9027	90.27%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.4644	46.44%
P-glycoprotein inhibitior	-	0.9305	93.05%
P-glycoprotein substrate	-	0.8788	87.88%
CYP3A4 substrate	+	0.5522	55.22%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.7652	76.52%
CYP3A4 inhibition	-	0.8597	85.97%
CYP2C9 inhibition	-	0.6213	62.13%
CYP2C19 inhibition	-	0.7503	75.03%
CYP2D6 inhibition	-	0.9211	92.11%
CYP1A2 inhibition	-	0.8537	85.37%
CYP2C8 inhibition	-	0.8295	82.95%
CYP inhibitory promiscuity	-	0.7419	74.19%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8472	84.72%
Carcinogenicity (trinary)	Non-required	0.5738	57.38%
Eye corrosion	-	0.9689	96.89%
Eye irritation	-	0.5929	59.29%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9475	94.75%
Ames mutagenesis	-	0.7637	76.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5643	56.43%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5450	54.50%
skin sensitisation	+	0.6161	61.61%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6447	64.47%
Acute Oral Toxicity (c)	III	0.7107	71.07%
Estrogen receptor binding	-	0.8651	86.51%
Androgen receptor binding	+	0.6136	61.36%
Thyroid receptor binding	-	0.6769	67.69%
Glucocorticoid receptor binding	-	0.5795	57.95%
Aromatase binding	-	0.6038	60.38%
PPAR gamma	-	0.5376	53.76%
Honey bee toxicity	-	0.8650	86.50%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	90.95%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.35%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.01%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.57%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.34%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.57%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.36%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.37%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	80.62%	91.49%
CHEMBL1937	Q92769	Histone deacetylase 2	80.43%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102482901
• LOTUS: LTS0049468
• wikiData: Q105226658