Asperpanoid B

Details

• Internal ID: baf2eda5-106a-41c9-b1d3-2ac0a126f3e1
• Taxonomy: Phenylpropanoids and polyketides > Cinnamyl alcohols
• IUPAC Name: 3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-en-1-ol
• InChI: InChI=1S/C11H14O3/c1-14-11-6-2-4-9(5-3-7-12)10(11)8-13/h2-6,12-13H,7-8H2,1H3
• InChI Key: PHLLOWCISKGBRS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.19
• 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	+	0.9897	98.97%
Caco-2	+	0.8884	88.84%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8641	86.41%
OATP2B1 inhibitior	-	0.8649	86.49%
OATP1B1 inhibitior	+	0.8585	85.85%
OATP1B3 inhibitior	+	0.9723	97.23%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8523	85.23%
P-glycoprotein inhibitior	-	0.9856	98.56%
P-glycoprotein substrate	-	0.8825	88.25%
CYP3A4 substrate	-	0.5895	58.95%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.6860	68.60%
CYP3A4 inhibition	-	0.8423	84.23%
CYP2C9 inhibition	-	0.9174	91.74%
CYP2C19 inhibition	-	0.6266	62.66%
CYP2D6 inhibition	-	0.9423	94.23%
CYP1A2 inhibition	+	0.6393	63.93%
CYP2C8 inhibition	-	0.7381	73.81%
CYP inhibitory promiscuity	+	0.6077	60.77%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7041	70.41%
Carcinogenicity (trinary)	Non-required	0.6440	64.40%
Eye corrosion	-	0.8877	88.77%
Eye irritation	+	0.9155	91.55%
Skin irritation	-	0.5788	57.88%
Skin corrosion	-	0.8946	89.46%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6362	63.62%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.8049	80.49%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6002	60.02%
Acute Oral Toxicity (c)	III	0.7968	79.68%
Estrogen receptor binding	-	0.7273	72.73%
Androgen receptor binding	-	0.7443	74.43%
Thyroid receptor binding	-	0.7464	74.64%
Glucocorticoid receptor binding	-	0.7994	79.94%
Aromatase binding	-	0.8733	87.33%
PPAR gamma	+	0.5453	54.53%
Honey bee toxicity	-	0.9569	95.69%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.7394	73.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.49%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.20%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.27%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.12%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.70%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.46%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.35%	89.62%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	85.37%	89.32%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.35%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	83.94%	90.20%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.73%	93.99%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.79%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683036
• LOTUS: LTS0156420
• wikiData: Q105209054