Vaccinol G

Details

• Internal ID: 711cac2b-df03-4a83-aefc-96e19f016df8
• Taxonomy: Phenylpropanoids and polyketides > Cinnamyl alcohols
• IUPAC Name: 2-[(3R,4R)-3,4-dihydroxypent-1-enyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde
• InChI: InChI=1S/C17H22O4/c1-11(2)4-5-13-6-8-17(21)15(10-18)14(13)7-9-16(20)12(3)19/h4,6-10,12,16,19-21H,5H2,1-3H3/t12-,16-/m1/s1
• InChI Key: OHBXSRVIYYVINH-MLGOLLRUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.47
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8057	80.57%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.8876	88.76%
OATP1B3 inhibitior	+	0.9554	95.54%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5679	56.79%
P-glycoprotein inhibitior	-	0.9052	90.52%
P-glycoprotein substrate	-	0.7995	79.95%
CYP3A4 substrate	-	0.5806	58.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8071	80.71%
CYP3A4 inhibition	-	0.7368	73.68%
CYP2C9 inhibition	+	0.7097	70.97%
CYP2C19 inhibition	+	0.6329	63.29%
CYP2D6 inhibition	-	0.7422	74.22%
CYP1A2 inhibition	+	0.8248	82.48%
CYP2C8 inhibition	-	0.8922	89.22%
CYP inhibitory promiscuity	+	0.5509	55.09%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7634	76.34%
Carcinogenicity (trinary)	Non-required	0.6928	69.28%
Eye corrosion	-	0.9455	94.55%
Eye irritation	-	0.7088	70.88%
Skin irritation	-	0.5389	53.89%
Skin corrosion	-	0.7794	77.94%
Ames mutagenesis	-	0.7337	73.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6536	65.36%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.7607	76.07%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.6453	64.53%
Acute Oral Toxicity (c)	III	0.7320	73.20%
Estrogen receptor binding	-	0.5253	52.53%
Androgen receptor binding	-	0.6137	61.37%
Thyroid receptor binding	+	0.5574	55.74%
Glucocorticoid receptor binding	+	0.5644	56.44%
Aromatase binding	+	0.6447	64.47%
PPAR gamma	+	0.8385	83.85%
Honey bee toxicity	-	0.8721	87.21%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	+	0.9929	99.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.23%	98.95%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	96.92%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.48%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.60%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.04%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.59%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.02%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.78%	90.24%
CHEMBL1951	P21397	Monoamine oxidase A	86.68%	91.49%
CHEMBL221	P23219	Cyclooxygenase-1	83.25%	90.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.55%	99.15%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.40%	91.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585330
• LOTUS: LTS0107925
• wikiData: Q77420237