Rugosin C

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	5e09c4e4-0a0c-40f1-8eef-2af29d878d7e
Taxonomy	Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name	3,4,5-trihydroxy-2-[[(1R,2S,18R,19S,21R)-7,8,9,12,13,14,28,29,32,33,34-undecahydroxy-4,24,37-trioxo-19-(3,4,5-trihydroxybenzoyl)oxy-3,17,20,23,38-pentaoxaheptacyclo[19.17.0.02,18.05,10.011,16.025,30.031,36]octatriaconta-5,7,9,11(16),12,14,25,27,29,31,33,35-dodecaen-27-yl]oxy]benzoic acid
SMILES (Canonical)	C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC5=C(C6=C(C(=C(C=C6C(=O)O3)O)O)O)C(=C(C(=C5)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric)	C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC5=C(C6=C(C(=C(C=C6C(=O)O3)O)O)O)C(=C(C(=C5)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O)O)O)O)O
InChI	InChI=1S/C47H32O30/c48-14-1-9(2-15(49)27(14)54)43(67)77-47-41-40(76-46(70)11-4-17(51)29(56)34(61)25(11)26-20(72-41)7-19(53)30(57)36(26)63)39-22(74-47)8-71-44(68)12-6-21(73-38-13(42(65)66)5-18(52)31(58)37(38)64)32(59)35(62)24(12)23-10(45(69)75-39)3-16(50)28(55)33(23)60/h1-7,22,39-41,47-64H,8H2,(H,65,66)/t22-,39-,40+,41-,47+/m1/s1
InChI Key	YUGQNXZWZNNEHF-XKKQMMHGSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₇H₃₂O₃₀
Molecular Weight	1076.70 g/mol
Exact Mass	1076.09783960 g/mol
Topological Polar Surface Area (TPSA)	514.00 Å²
XlogP	2.60
Atomic LogP (AlogP)	2.77
H-Bond Acceptor	29
H-Bond Donor	18
Rotatable Bonds	5

Synonyms

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There are no found synonyms.

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	+	0.6260	62.60%
Caco-2	-	0.8756	87.56%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6215	62.15%
OATP2B1 inhibitior	-	0.5708	57.08%
OATP1B1 inhibitior	+	0.7784	77.84%
OATP1B3 inhibitior	+	0.9124	91.24%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8604	86.04%
P-glycoprotein inhibitior	+	0.7315	73.15%
P-glycoprotein substrate	-	0.5527	55.27%
CYP3A4 substrate	+	0.6225	62.25%
CYP2C9 substrate	-	0.5999	59.99%
CYP2D6 substrate	-	0.8616	86.16%
CYP3A4 inhibition	-	0.8556	85.56%
CYP2C9 inhibition	-	0.8626	86.26%
CYP2C19 inhibition	-	0.8499	84.99%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.8350	83.50%
CYP2C8 inhibition	+	0.7853	78.53%
CYP inhibitory promiscuity	-	0.9047	90.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6996	69.96%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8831	88.31%
Skin irritation	-	0.7725	77.25%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6758	67.58%
Micronuclear	+	0.7933	79.33%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8273	82.73%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6947	69.47%
Acute Oral Toxicity (c)	III	0.5277	52.77%
Estrogen receptor binding	+	0.7450	74.50%
Androgen receptor binding	+	0.7185	71.85%
Thyroid receptor binding	+	0.5200	52.00%
Glucocorticoid receptor binding	-	0.4884	48.84%
Aromatase binding	+	0.5370	53.70%
PPAR gamma	+	0.7043	70.43%
Honey bee toxicity	-	0.7776	77.76%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8919	89.19%

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	97.42%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	96.31%	83.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.63%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	93.18%	94.42%
CHEMBL3194	P02766	Transthyretin	93.11%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.97%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.74%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	92.02%	91.49%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.87%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.13%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.26%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.16%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.94%	95.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.92%	96.95%
CHEMBL230	P35354	Cyclooxygenase-2	87.00%	89.63%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.07%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.99%	95.50%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.60%	95.78%
CHEMBL340	P08684	Cytochrome P450 3A4	83.03%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.74%	89.00%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	81.58%	100.00%
CHEMBL2535	P11166	Glucose transporter	80.26%	98.75%
CHEMBL2581	P07339	Cathepsin D	80.02%	98.95%

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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