Notabilisin C

Details

• Internal ID: 83bf2505-8ec3-482a-aedd-3cbe022878ac
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > 2-prenylated flavones
• IUPAC Name: 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
• InChI: InChI=1S/C30H34O7/c1-16(2)7-6-8-18(5)10-12-19-20(13-14-22(31)26(19)34)30-28(36)27(35)25-24(33)15-23(32)21(29(25)37-30)11-9-17(3)4/h7,9-10,13-15,31-34,36H,6,8,11-12H2,1-5H3/b18-10+
• InChI Key: MQNQGTVUMGNSEG-VCHYOVAHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄O₇
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.23045342 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 6.73
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 8

Synonyms

• CHEMBL1808154

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9473	94.73%
Caco-2	-	0.7753	77.53%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7162	71.62%
OATP2B1 inhibitior	+	0.5806	58.06%
OATP1B1 inhibitior	+	0.8394	83.94%
OATP1B3 inhibitior	+	0.9257	92.57%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8803	88.03%
P-glycoprotein inhibitior	+	0.7572	75.72%
P-glycoprotein substrate	-	0.6117	61.17%
CYP3A4 substrate	+	0.5662	56.62%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8389	83.89%
CYP3A4 inhibition	-	0.6543	65.43%
CYP2C9 inhibition	+	0.5820	58.20%
CYP2C19 inhibition	+	0.6082	60.82%
CYP2D6 inhibition	-	0.7748	77.48%
CYP1A2 inhibition	+	0.7648	76.48%
CYP2C8 inhibition	-	0.5911	59.11%
CYP inhibitory promiscuity	+	0.5933	59.33%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7545	75.45%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.7765	77.65%
Skin irritation	-	0.7353	73.53%
Skin corrosion	-	0.9258	92.58%
Ames mutagenesis	+	0.5963	59.63%
Human Ether-a-go-go-Related Gene inhibition	+	0.8459	84.59%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7769	77.69%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7952	79.52%
Acute Oral Toxicity (c)	III	0.4362	43.62%
Estrogen receptor binding	+	0.9213	92.13%
Androgen receptor binding	+	0.8040	80.40%
Thyroid receptor binding	+	0.6180	61.80%
Glucocorticoid receptor binding	+	0.8003	80.03%
Aromatase binding	+	0.7064	70.64%
PPAR gamma	+	0.8439	84.39%
Honey bee toxicity	-	0.8605	86.05%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
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	99.73%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.34%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.14%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.42%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	96.02%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.15%	89.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.61%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.46%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.95%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.53%	99.15%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.32%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.47%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.93%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.66%	94.00%
CHEMBL4208	P20618	Proteasome component C5	80.56%	90.00%

Plants that contains it

• Morus notabilis

Cross-Links

• PubChem: 53363479
• LOTUS: LTS0255643
• wikiData: Q105170133