Flavidulol B

Details

• Internal ID: f7093d55-9598-4294-a87a-4fa7027c37bc
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 7-ethenyl-4-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalen-1-ol
• SMILES (Canonical): CC(=C)C1CC2=C(C=CC(=C2CC1(C)C=C)O)OC
• SMILES (Isomeric): CC(=C)C1CC2=C(C=CC(=C2CC1(C)C=C)O)OC
• InChI: InChI=1S/C17H22O2/c1-6-17(4)10-13-12(9-14(17)11(2)3)16(19-5)8-7-15(13)18/h6-8,14,18H,1-2,9-10H2,3-5H3
• InChI Key: PETYPULCQDOVJC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₂
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 3.88
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEBI:173845
• 7-ethenyl-4-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalen-1-ol
• 7-Ethenyl-5,6,7,8-tetrahydro-4-methoxy-7-methyl-6-(1-methylethenyl)-1-naphthalenol, 9CI

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8016	80.16%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6466	64.66%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9347	93.47%
OATP1B3 inhibitior	+	0.9121	91.21%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8171	81.71%
P-glycoprotein inhibitior	-	0.9272	92.72%
P-glycoprotein substrate	-	0.6581	65.81%
CYP3A4 substrate	+	0.5428	54.28%
CYP2C9 substrate	+	0.6000	60.00%
CYP2D6 substrate	+	0.4372	43.72%
CYP3A4 inhibition	+	0.7665	76.65%
CYP2C9 inhibition	+	0.5328	53.28%
CYP2C19 inhibition	+	0.7938	79.38%
CYP2D6 inhibition	-	0.8609	86.09%
CYP1A2 inhibition	+	0.7854	78.54%
CYP2C8 inhibition	+	0.4622	46.22%
CYP inhibitory promiscuity	+	0.6108	61.08%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7598	75.98%
Carcinogenicity (trinary)	Non-required	0.5656	56.56%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.7533	75.33%
Skin irritation	-	0.6627	66.27%
Skin corrosion	-	0.9233	92.33%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7492	74.92%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.6281	62.81%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6527	65.27%
Acute Oral Toxicity (c)	III	0.6912	69.12%
Estrogen receptor binding	-	0.6313	63.13%
Androgen receptor binding	+	0.5863	58.63%
Thyroid receptor binding	+	0.6550	65.50%
Glucocorticoid receptor binding	+	0.6234	62.34%
Aromatase binding	-	0.6782	67.82%
PPAR gamma	+	0.6901	69.01%
Honey bee toxicity	-	0.7702	77.02%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.90%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.51%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.50%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.30%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.58%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.15%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.47%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.85%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.85%	95.56%
CHEMBL4208	P20618	Proteasome component C5	84.06%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.62%	90.24%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.27%	89.62%
CHEMBL2581	P07339	Cathepsin D	82.25%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	80.81%	97.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14139257
• LOTUS: LTS0080861
• wikiData: Q105207356