Panicein B3

Details

• Internal ID: 38cd764d-4eed-4a1d-b769-a570310950bd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-[(E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde
• InChI: InChI=1S/C21H24O4/c1-13(4-6-16-11-17(23)7-9-20(16)24)5-8-18-14(2)10-21(25)19(12-22)15(18)3/h4,7,9-12,23-25H,5-6,8H2,1-3H3/b13-4+
• InChI Key: BCYBPYQVUROVFP-YIXHJXPBSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₄
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.16745924 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 4.35
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

• NSC652094
• CHEMBL485466
• SCHEMBL17725823
• SCHEMBL31132225
• CHEBI:183068
• NSC-652094
• 3-[(E)-5-(2,5-dihydroxyphenyl)-3-methylpent-3-enyl]-6-hydroxy-2,4-dimethylbenzaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.8003	80.03%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8903	89.03%
OATP2B1 inhibitior	-	0.7053	70.53%
OATP1B1 inhibitior	+	0.8133	81.33%
OATP1B3 inhibitior	+	0.8990	89.90%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9200	92.00%
P-glycoprotein inhibitior	-	0.6169	61.69%
P-glycoprotein substrate	-	0.7203	72.03%
CYP3A4 substrate	-	0.5120	51.20%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8046	80.46%
CYP3A4 inhibition	+	0.6251	62.51%
CYP2C9 inhibition	+	0.5406	54.06%
CYP2C19 inhibition	+	0.7046	70.46%
CYP2D6 inhibition	-	0.7026	70.26%
CYP1A2 inhibition	+	0.8193	81.93%
CYP2C8 inhibition	+	0.5864	58.64%
CYP inhibitory promiscuity	+	0.6892	68.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7662	76.62%
Carcinogenicity (trinary)	Non-required	0.6941	69.41%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.7420	74.20%
Skin irritation	-	0.7441	74.41%
Skin corrosion	-	0.9140	91.40%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7923	79.23%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.6564	65.64%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6535	65.35%
Acute Oral Toxicity (c)	III	0.4984	49.84%
Estrogen receptor binding	+	0.9424	94.24%
Androgen receptor binding	+	0.7221	72.21%
Thyroid receptor binding	+	0.7134	71.34%
Glucocorticoid receptor binding	+	0.8623	86.23%
Aromatase binding	+	0.7823	78.23%
PPAR gamma	+	0.8736	87.36%
Honey bee toxicity	-	0.8395	83.95%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
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
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	95.94%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.05%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.47%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.86%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.21%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.59%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	87.74%	91.49%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.78%	93.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.72%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.59%	83.57%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.93%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5467407
• LOTUS: LTS0270736
• wikiData: Q104923707