CID 163078686

Details

• Internal ID: c241d5cc-d3c8-4c3e-828c-b51cd052ef17
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (1R,3S,4S,6S,8R,11R)-3,8-dibromo-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-9-ene-4,11-diol
• InChI: InChI=1S/C15H22Br2O3/c1-11(2)14-7-9(16)12(3,18)8-10(14)20-15(11,17)6-5-13(14,4)19/h5-6,9-10,18-19H,7-8H2,1-4H3/t9-,10-,12-,13+,14-,15-/m0/s1
• InChI Key: CJKNEXXODMOERQ-OCFHUKCCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂Br₂O₃
• Molecular Weight: 410.14 g/mol
• Exact Mass: 409.99152 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.6353	63.53%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.5305	53.05%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.9254	92.54%
OATP1B3 inhibitior	+	0.9534	95.34%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7976	79.76%
P-glycoprotein inhibitior	-	0.9227	92.27%
P-glycoprotein substrate	-	0.8954	89.54%
CYP3A4 substrate	+	0.5876	58.76%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	-	0.8148	81.48%
CYP3A4 inhibition	-	0.7759	77.59%
CYP2C9 inhibition	-	0.6807	68.07%
CYP2C19 inhibition	-	0.7221	72.21%
CYP2D6 inhibition	-	0.9165	91.65%
CYP1A2 inhibition	-	0.7623	76.23%
CYP2C8 inhibition	-	0.8205	82.05%
CYP inhibitory promiscuity	-	0.5113	51.13%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8272	82.72%
Carcinogenicity (trinary)	Danger	0.3771	37.71%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.8833	88.33%
Skin irritation	-	0.6537	65.37%
Skin corrosion	-	0.8994	89.94%
Ames mutagenesis	+	0.5246	52.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.7532	75.32%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7181	71.81%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.7278	72.78%
Acute Oral Toxicity (c)	III	0.4174	41.74%
Estrogen receptor binding	+	0.5640	56.40%
Androgen receptor binding	+	0.5875	58.75%
Thyroid receptor binding	+	0.5571	55.71%
Glucocorticoid receptor binding	+	0.6486	64.86%
Aromatase binding	+	0.6174	61.74%
PPAR gamma	-	0.6123	61.23%
Honey bee toxicity	-	0.8640	86.40%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9903	99.03%

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	96.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.69%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.83%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.50%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.79%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.22%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.44%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.72%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163078686
• LOTUS: LTS0030240
• wikiData: Q104961286