Mallotusinic acid (undefined stereochemistry)

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	42bca859-a45e-4a9b-8cf8-a7ce2a6abe0e
Taxonomy	Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name	2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(44(68)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)12-6-20(74-35-14(40(63)64)5-18(52)29(57)34(35)62)31(59)33(61)24(12)23-10(43(67)77-38)3-17(51)28(56)32(23)60/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)/t21-,26+,36-,38+,39-,46+,48+/m1/s1
InChI Key	IHHYLDUUGFQCFR-PDRZNIRRSA-N
Popularity	5 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₈H₃₂O₃₂
Molecular Weight	1120.70 g/mol
Exact Mass	1120.0876688 g/mol
Topological Polar Surface Area (TPSA)	537.00 Å²
XlogP	-0.20
Atomic LogP (AlogP)	-0.20
H-Bond Acceptor	31
H-Bond Donor	17
Rotatable Bonds	5

Synonyms

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CHEBI:6658

Q27107293

2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoic acid

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	+	0.7612	76.12%
Caco-2	-	0.8689	86.89%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6690	66.90%
OATP2B1 inhibitior	-	0.7146	71.46%
OATP1B1 inhibitior	+	0.7724	77.24%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8287	82.87%
P-glycoprotein inhibitior	+	0.7411	74.11%
P-glycoprotein substrate	+	0.6758	67.58%
CYP3A4 substrate	+	0.7004	70.04%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.8694	86.94%
CYP3A4 inhibition	-	0.8235	82.35%
CYP2C9 inhibition	-	0.5802	58.02%
CYP2C19 inhibition	-	0.5313	53.13%
CYP2D6 inhibition	-	0.8388	83.88%
CYP1A2 inhibition	-	0.7992	79.92%
CYP2C8 inhibition	+	0.8384	83.84%
CYP inhibitory promiscuity	-	0.7826	78.26%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6394	63.94%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.8956	89.56%
Skin irritation	-	0.7325	73.25%
Skin corrosion	-	0.9394	93.94%
Ames mutagenesis	-	0.5891	58.91%
Human Ether-a-go-go-Related Gene inhibition	+	0.6660	66.60%
Micronuclear	+	0.7733	77.33%
Hepatotoxicity	-	0.5947	59.47%
skin sensitisation	-	0.7419	74.19%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7407	74.07%
Acute Oral Toxicity (c)	III	0.4653	46.53%
Estrogen receptor binding	+	0.7700	77.00%
Androgen receptor binding	+	0.7695	76.95%
Thyroid receptor binding	+	0.5446	54.46%
Glucocorticoid receptor binding	+	0.5393	53.93%
Aromatase binding	+	0.6078	60.78%
PPAR gamma	+	0.7312	73.12%
Honey bee toxicity	-	0.7119	71.19%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9721	97.21%

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	98.84%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	96.43%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.33%	95.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	95.13%	94.42%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.86%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.76%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.13%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.60%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.54%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	89.93%	91.49%
CHEMBL3194	P02766	Transthyretin	89.47%	90.71%
CHEMBL230	P35354	Cyclooxygenase-2	87.34%	89.63%
CHEMBL340	P08684	Cytochrome P450 3A4	87.31%	91.19%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.17%	96.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.53%	95.78%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	85.52%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.24%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.06%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.69%	97.21%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.77%	96.38%
CHEMBL2581	P07339	Cathepsin D	83.24%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.73%	89.00%
CHEMBL2535	P11166	Glucose transporter	81.72%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.61%	95.50%
CHEMBL1781	P11387	DNA topoisomerase I	81.26%	97.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.70%	92.94%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.13%	93.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.