Nobotanin B

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	fdd94b92-0ebc-487a-b14b-3e917a60da01
Taxonomy	Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name	[(10R,11R,13R,14R,15S)-13-[[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,28,29,30,33,34,35-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-14-yl]oxy]benzoate
SMILES (Canonical)	C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)OC7=C(C(=C(C=C7C(=O)OC8C(OC(C9C8OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)O)COC(=O)C2=CC(=C(C(=C2)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)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]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)OC7=C(C(=C(C=C7C(=O)O[C@@H]8[C@H](O[C@H]([C@H]9[C@H]8OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)O)COC(=O)C2=CC(=C(C(=C2)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)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/c83-26-1-17(2-27(84)47(26)95)72(112)127-64-36(93)5-16(6-37(64)94)71(111)122-14-39-65(67-69(81(121)125-39)132-78(118)23-11-34(91)52(100)59(107)44(23)43-21(76(116)130-67)9-32(89)51(99)58(43)106)129-80(120)25-12-35(92)54(102)62(110)63(25)124-38-13-24-46(61(109)55(38)103)45-22(10-33(90)53(101)60(45)108)77(117)131-68-66-40(126-82(70(68)133-79(24)119)134-73(113)18-3-28(85)48(96)29(86)4-18)15-123-74(114)19-7-30(87)49(97)56(104)41(19)42-20(75(115)128-66)8-31(88)50(98)57(42)105/h1-13,39-40,65-70,81-110,121H,14-15H2/t39-,40-,65-,66-,67+,68+,69-,70-,81-,82+/m1/s1
InChI Key	UPSJPQLJWPINFL-UUUNESOFSA-N
Popularity	5 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₈₂H₅₆O₅₂
Molecular Weight	1873.30 g/mol
Exact Mass	1872.1737620 g/mol
Topological Polar Surface Area (TPSA)	877.00 Å²
XlogP	4.00
Atomic LogP (AlogP)	3.36
H-Bond Acceptor	52
H-Bond Donor	29
Rotatable Bonds	11

Synonyms

Top

104696-16-4

DTXSID60146655

[[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxymethyl-heptahydroxy-dioxo-[?]yl] 3,4,5-trihydroxy-2-[undecahydroxy-tetraoxo-(3,4,5-trihydroxybenzoyl)oxy-[?]yl]oxy-benzoate

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7541	75.41%
Caco-2	-	0.8551	85.51%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5781	57.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.3453	34.53%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	+	0.5200	52.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8678	86.78%
P-glycoprotein inhibitior	+	0.7422	74.22%
P-glycoprotein substrate	+	0.5982	59.82%
CYP3A4 substrate	+	0.6939	69.39%
CYP2C9 substrate	-	0.7989	79.89%
CYP2D6 substrate	-	0.8540	85.40%
CYP3A4 inhibition	-	0.8890	88.90%
CYP2C9 inhibition	-	0.8086	80.86%
CYP2C19 inhibition	-	0.8373	83.73%
CYP2D6 inhibition	-	0.9180	91.80%
CYP1A2 inhibition	-	0.9104	91.04%
CYP2C8 inhibition	+	0.7869	78.69%
CYP inhibitory promiscuity	-	0.8220	82.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6493	64.93%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.8957	89.57%
Skin irritation	-	0.8424	84.24%
Skin corrosion	-	0.9608	96.08%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7644	76.44%
Micronuclear	+	0.6633	66.33%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8705	87.05%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.9030	90.30%
Acute Oral Toxicity (c)	III	0.4860	48.60%
Estrogen receptor binding	+	0.6552	65.52%
Androgen receptor binding	+	0.7345	73.45%
Thyroid receptor binding	+	0.6638	66.38%
Glucocorticoid receptor binding	+	0.6727	67.27%
Aromatase binding	+	0.6610	66.10%
PPAR gamma	+	0.7531	75.31%
Honey bee toxicity	-	0.6976	69.76%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5249	52.49%
Fish aquatic toxicity	+	0.8813	88.13%

Targets

Top

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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.96%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.26%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	97.24%	83.00%
CHEMBL220	P22303	Acetylcholinesterase	94.63%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.95%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.80%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.05%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.02%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.69%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.23%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	89.51%	91.49%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.87%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	86.12%	94.73%
CHEMBL3194	P02766	Transthyretin	85.57%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.18%	95.64%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.92%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.52%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.09%	95.50%
CHEMBL2581	P07339	Cathepsin D	83.86%	98.95%
CHEMBL4208	P20618	Proteasome component C5	83.04%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.89%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	82.75%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.73%	95.56%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	82.24%	100.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.07%	94.42%
CHEMBL3891	P07384	Calpain 1	80.93%	93.04%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.37%	89.34%

Plants that contains it

Top

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.

Heterocentron subtriplinervium

Melastoma malabathricum

Melastoma malabathricum subsp. normale

Pleroma semidecandrum