Verticilatin

Details

• Internal ID: e93c1f28-398c-418e-aae1-358ea71e907f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 5-(3-hydroxy-5-methylphenoxy)-3-methyl-2-(3-methylbut-2-enyl)phenol
• InChI: InChI=1S/C19H22O3/c1-12(2)5-6-18-14(4)9-17(11-19(18)21)22-16-8-13(3)7-15(20)10-16/h5,7-11,20-21H,6H2,1-4H3
• InChI Key: KIKUBWASRBSJNN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₃
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.15689456 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.02
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8318	83.18%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8530	85.30%
OATP2B1 inhibitior	-	0.7134	71.34%
OATP1B1 inhibitior	+	0.9010	90.10%
OATP1B3 inhibitior	+	0.9220	92.20%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6998	69.98%
P-glycoprotein inhibitior	-	0.6637	66.37%
P-glycoprotein substrate	-	0.9430	94.30%
CYP3A4 substrate	-	0.5505	55.05%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	+	0.3530	35.30%
CYP3A4 inhibition	-	0.6577	65.77%
CYP2C9 inhibition	+	0.8611	86.11%
CYP2C19 inhibition	+	0.9498	94.98%
CYP2D6 inhibition	-	0.7397	73.97%
CYP1A2 inhibition	+	0.8556	85.56%
CYP2C8 inhibition	-	0.6680	66.80%
CYP inhibitory promiscuity	+	0.9458	94.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7229	72.29%
Carcinogenicity (trinary)	Non-required	0.6881	68.81%
Eye corrosion	-	0.9892	98.92%
Eye irritation	+	0.8660	86.60%
Skin irritation	-	0.8307	83.07%
Skin corrosion	-	0.9216	92.16%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7711	77.11%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.5828	58.28%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.5831	58.31%
Acute Oral Toxicity (c)	III	0.7897	78.97%
Estrogen receptor binding	+	0.7782	77.82%
Androgen receptor binding	+	0.6330	63.30%
Thyroid receptor binding	+	0.6411	64.11%
Glucocorticoid receptor binding	+	0.6641	66.41%
Aromatase binding	+	0.7031	70.31%
PPAR gamma	+	0.8274	82.74%
Honey bee toxicity	-	0.6585	65.85%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
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	97.19%	91.11%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	94.87%	92.68%
CHEMBL1951	P21397	Monoamine oxidase A	93.12%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	92.87%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.44%	99.15%
CHEMBL2581	P07339	Cathepsin D	90.15%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.08%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.69%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.34%	91.71%
CHEMBL4208	P20618	Proteasome component C5	84.63%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.10%	86.33%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.66%	96.12%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.04%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585195
• LOTUS: LTS0208335
• wikiData: Q77385551