Filiforminol

Details

• Internal ID: 726e4c9b-6371-4eda-ade6-13babcbb371f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: [(1R,9S,12S)-4-bromo-1,5,12-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanol
• InChI: InChI=1S/C15H19BrO2/c1-9-6-13-11(7-12(9)16)14(3)4-5-15(8-17,18-13)10(14)2/h6-7,10,17H,4-5,8H2,1-3H3/t10-,14+,15+/m0/s1
• InChI Key: HEDUCRHYGUKWLO-COLVAYQJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉BrO₂
• Molecular Weight: 311.21 g/mol
• Exact Mass: 310.05684 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.57
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 62311-76-6
• [(1R,9S,12S)-4-bromo-1,5,12-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanol
• DTXSID10453604
• CHEBI:134193
• C17135
• [(2S,5R,10S)-7-bromo-5,8,10-trimethyl-4,5-dihydro-2,5-methano-1-benzoxepin-2(3H)-yl]methanol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	+	0.8785	87.85%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5440	54.40%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8622	86.22%
OATP1B3 inhibitior	+	0.8937	89.37%
MATE1 inhibitior	-	0.8612	86.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5739	57.39%
P-glycoprotein inhibitior	-	0.9562	95.62%
P-glycoprotein substrate	-	0.8433	84.33%
CYP3A4 substrate	+	0.5166	51.66%
CYP2C9 substrate	-	0.5820	58.20%
CYP2D6 substrate	+	0.3697	36.97%
CYP3A4 inhibition	-	0.7441	74.41%
CYP2C9 inhibition	+	0.5211	52.11%
CYP2C19 inhibition	-	0.5564	55.64%
CYP2D6 inhibition	-	0.8582	85.82%
CYP1A2 inhibition	-	0.5569	55.69%
CYP2C8 inhibition	-	0.6702	67.02%
CYP inhibitory promiscuity	-	0.5464	54.64%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7321	73.21%
Carcinogenicity (trinary)	Non-required	0.6212	62.12%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.9025	90.25%
Skin irritation	-	0.7718	77.18%
Skin corrosion	-	0.9407	94.07%
Ames mutagenesis	-	0.7308	73.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.5849	58.49%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8106	81.06%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8585	85.85%
Acute Oral Toxicity (c)	III	0.5452	54.52%
Estrogen receptor binding	-	0.6400	64.00%
Androgen receptor binding	+	0.5846	58.46%
Thyroid receptor binding	+	0.6686	66.86%
Glucocorticoid receptor binding	-	0.5500	55.00%
Aromatase binding	-	0.6177	61.77%
PPAR gamma	-	0.5445	54.45%
Honey bee toxicity	-	0.9372	93.72%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9742	97.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.81%	96.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	89.45%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.27%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.65%	92.94%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.28%	89.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.92%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.54%	100.00%
CHEMBL4208	P20618	Proteasome component C5	84.21%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.69%	90.24%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.56%	94.80%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.71%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.62%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11056026
• LOTUS: LTS0086932
• wikiData: Q82274781