Psidinin A

Details

• Internal ID: d0cd4c80-5e93-41f1-aa31-c3a0afeb76ab
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Complex tannins
• IUPAC Name: 7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-45-(3,4,5-trihydroxyphenyl)-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.042,47.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,42(47)-hexadecaene-4,17,22,36,52,55-hexone
• SMILES (Canonical): C1C(C(OC2=C1C(=CC3=C2C4C5C6C7C(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C(=C1O)O)O)C1=C(C(=O)C4(C1C(=O)O5)O3)O)C(=O)O6)O)O)O)O)C1=CC(=C(C(=C1)O)O)O)O
• SMILES (Isomeric): C1C(C(OC2=C1C(=CC3=C2C4C5C6C7C(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C(=C1O)O)O)C1=C(C(=O)C4(C1C(=O)O5)O3)O)C(=O)O6)O)O)O)O)C1=CC(=C(C(=C1)O)O)O)O
• InChI: InChI=1S/C55H36O31/c56-14-7-21-26(45-10(14)3-20(62)44(82-45)9-1-15(57)33(63)16(58)2-9)31-47-48-46-22(8-80-50(75)11-4-17(59)34(64)37(67)23(11)24-12(52(77)83-46)5-18(60)35(65)38(24)68)81-51(76)13-6-19(61)36(66)39(69)25(13)27-29(53(78)85-48)28(41(71)43(73)40(27)70)30-32(54(79)84-47)55(31,86-21)49(74)42(30)72/h1-2,4-7,20,22,31-32,44,46-48,56-73H,3,8H2
• InChI Key: XWKIGIQTPIVWIV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₃₆O₃₁
• Molecular Weight: 1192.90 g/mol
• Exact Mass: 1192.12405435 g/mol
• Topological Polar Surface Area (TPSA): 531.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 31
• H-Bond Donor: 18
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9560	95.60%
Caco-2	-	0.8756	87.56%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7346	73.46%
OATP2B1 inhibitior	-	0.7185	71.85%
OATP1B1 inhibitior	+	0.8169	81.69%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7673	76.73%
P-glycoprotein inhibitior	+	0.7297	72.97%
P-glycoprotein substrate	+	0.6901	69.01%
CYP3A4 substrate	+	0.7137	71.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8221	82.21%
CYP3A4 inhibition	-	0.8542	85.42%
CYP2C9 inhibition	-	0.5345	53.45%
CYP2C19 inhibition	-	0.6880	68.80%
CYP2D6 inhibition	-	0.8334	83.34%
CYP1A2 inhibition	-	0.8209	82.09%
CYP2C8 inhibition	+	0.7836	78.36%
CYP inhibitory promiscuity	-	0.8650	86.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5428	54.28%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.8960	89.60%
Skin irritation	-	0.7242	72.42%
Skin corrosion	-	0.9250	92.50%
Ames mutagenesis	+	0.5346	53.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6712	67.12%
Micronuclear	+	0.8033	80.33%
Hepatotoxicity	-	0.5361	53.61%
skin sensitisation	-	0.7792	77.92%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6474	64.74%
Acute Oral Toxicity (c)	III	0.3619	36.19%
Estrogen receptor binding	+	0.8000	80.00%
Androgen receptor binding	+	0.7742	77.42%
Thyroid receptor binding	+	0.5425	54.25%
Glucocorticoid receptor binding	+	0.5537	55.37%
Aromatase binding	+	0.5727	57.27%
PPAR gamma	+	0.7410	74.10%
Honey bee toxicity	-	0.6084	60.84%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9730	97.30%

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	99.85%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.57%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.10%	98.95%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	95.03%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.83%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.64%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.06%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.97%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.18%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.99%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.60%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.17%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.75%	93.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.70%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.55%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.00%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.58%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.34%	99.15%
CHEMBL2535	P11166	Glucose transporter	83.79%	98.75%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.94%	91.38%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.85%	85.11%
CHEMBL4530	P00488	Coagulation factor XIII	82.43%	96.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.15%	96.38%
CHEMBL3820	P35557	Hexokinase type IV	81.68%	91.96%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.26%	92.88%
CHEMBL236	P41143	Delta opioid receptor	81.18%	99.35%
CHEMBL1902	P62942	FK506-binding protein 1A	81.02%	97.05%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	80.35%	96.11%
CHEMBL3194	P02766	Transthyretin	80.25%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	80.05%	94.73%

Plants that contains it

• Psidium guajava

Cross-Links

• PubChem: 131752720
• LOTUS: LTS0060341
• wikiData: Q105343520