Phanginin A

Details

• Internal ID: c24a2a1b-ba0b-4b6e-93a7-1aa0e4cba6c3
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: methyl (1S,2S,9R,10S,13R,14R,17R)-17-hydroxy-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate
• InChI: InChI=1S/C21H28O5/c1-12-13-4-5-17-20(18(22)24-2)7-3-8-21(17,19(23)26-11-20)15(13)10-16-14(12)6-9-25-16/h6,9,12-13,15,17,19,23H,3-5,7-8,10-11H2,1-2H3/t12-,13+,15+,17+,19-,20+,21+/m1/s1
• InChI Key: FBOCRPKLWNKMFW-YCBSRJOKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₅
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.19367399 g/mol
• Topological Polar Surface Area (TPSA): 68.90 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.26
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• HY-N9539
• CS-0198836

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9777	97.77%
Caco-2	+	0.6077	60.77%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8453	84.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8948	89.48%
OATP1B3 inhibitior	+	0.9200	92.00%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5909	59.09%
P-glycoprotein inhibitior	-	0.7881	78.81%
P-glycoprotein substrate	-	0.5680	56.80%
CYP3A4 substrate	+	0.6781	67.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8151	81.51%
CYP3A4 inhibition	-	0.8769	87.69%
CYP2C9 inhibition	-	0.7669	76.69%
CYP2C19 inhibition	-	0.7139	71.39%
CYP2D6 inhibition	-	0.8723	87.23%
CYP1A2 inhibition	-	0.7726	77.26%
CYP2C8 inhibition	+	0.6772	67.72%
CYP inhibitory promiscuity	-	0.9062	90.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6643	66.43%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9721	97.21%
Skin irritation	-	0.8290	82.90%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	-	0.6107	61.07%
Human Ether-a-go-go-Related Gene inhibition	+	0.7578	75.78%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8972	89.72%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8684	86.84%
Acute Oral Toxicity (c)	III	0.3183	31.83%
Estrogen receptor binding	+	0.9501	95.01%
Androgen receptor binding	+	0.7279	72.79%
Thyroid receptor binding	+	0.6149	61.49%
Glucocorticoid receptor binding	+	0.8120	81.20%
Aromatase binding	+	0.7470	74.70%
PPAR gamma	+	0.5686	56.86%
Honey bee toxicity	-	0.6959	69.59%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9005	90.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.79%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.08%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.88%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.60%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.21%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	84.88%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.96%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.53%	95.71%
CHEMBL5028	O14672	ADAM10	82.40%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.70%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.98%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.52%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.06%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24854205
• LOTUS: LTS0074043
• wikiData: Q104992762