Rugosin F

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	5bb7ab09-11cf-48bb-84ec-6521a18b4b35
Taxonomy	Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name	[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 3,4,5-trihydroxy-2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoate
SMILES (Canonical)	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C7C(C(O6)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric)	C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@H]([C@H]7[C@H]([C@@H](O6)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChI	InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)129-67-65-39(14-122-74(115)19-7-32(89)50(98)57(105)41(19)42-20(76(117)127-65)8-33(90)51(99)58(42)106)126-82(69(67)131-72(113)17-3-28(85)48(96)29(86)4-17)134-80(121)25-12-37(94)55(103)63(111)64(25)124-38-13-24-46(62(110)56(38)104)45-21(9-34(91)54(102)61(45)109)77(118)128-66-40(15-123-75(24)116)125-81(133-73(114)18-5-30(87)49(97)31(88)6-18)70-68(66)130-78(119)22-10-35(92)52(100)59(107)43(22)44-23(79(120)132-70)11-36(93)53(101)60(44)108/h1-13,39-40,65-70,81-111H,14-15H2/t39-,40-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1
InChI Key	WQSFEIDPCLZFCW-KSIGNPRKSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₈₂H₅₆O₅₂
Molecular Weight	1873.30 g/mol
Exact Mass	1872.1737620 g/mol
Topological Polar Surface Area (TPSA)	877.00 Å²
XlogP	4.50
Atomic LogP (AlogP)	3.71
H-Bond Acceptor	52
H-Bond Donor	29
Rotatable Bonds	10

Synonyms

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84744-52-5

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5561	55.61%
Caco-2	-	0.8556	85.56%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5967	59.67%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.7190	71.90%
OATP1B3 inhibitior	+	0.9345	93.45%
MATE1 inhibitior	+	0.5600	56.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9362	93.62%
P-glycoprotein inhibitior	+	0.7431	74.31%
P-glycoprotein substrate	-	0.5251	52.51%
CYP3A4 substrate	+	0.6547	65.47%
CYP2C9 substrate	-	0.7986	79.86%
CYP2D6 substrate	-	0.8498	84.98%
CYP3A4 inhibition	-	0.8993	89.93%
CYP2C9 inhibition	-	0.8682	86.82%
CYP2C19 inhibition	-	0.8049	80.49%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	-	0.8484	84.84%
CYP2C8 inhibition	+	0.7693	76.93%
CYP inhibitory promiscuity	-	0.8911	89.11%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6562	65.62%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.8145	81.45%
Skin corrosion	-	0.9507	95.07%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7742	77.42%
Micronuclear	+	0.7833	78.33%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8148	81.48%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7732	77.32%
Acute Oral Toxicity (c)	III	0.5149	51.49%
Estrogen receptor binding	+	0.6997	69.97%
Androgen receptor binding	+	0.7423	74.23%
Thyroid receptor binding	+	0.6304	63.04%
Glucocorticoid receptor binding	+	0.6425	64.25%
Aromatase binding	+	0.6454	64.54%
PPAR gamma	+	0.7441	74.41%
Honey bee toxicity	-	0.7642	76.42%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8766	87.66%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.67%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.39%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	96.28%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.12%	95.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.67%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.53%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.73%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.16%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.36%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.34%	89.00%
CHEMBL3194	P02766	Transthyretin	88.85%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.93%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.41%	96.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.09%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.67%	94.42%
CHEMBL220	P22303	Acetylcholinesterase	85.62%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.26%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.73%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.45%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.81%	95.89%
CHEMBL4208	P20618	Proteasome component C5	83.66%	90.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.35%	96.00%
CHEMBL4530	P00488	Coagulation factor XIII	82.52%	96.00%
CHEMBL2535	P11166	Glucose transporter	82.28%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	82.20%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	81.59%	94.73%
CHEMBL2581	P07339	Cathepsin D	81.19%	98.95%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	81.11%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.74%	92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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