Cornusiin G

Details

• Internal ID: f68c72ae-0e8a-44da-9eb3-d5c3e0806b97
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(2R,3R,4S,5R,6S)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(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-21-yl]oxy]benzoate
• SMILES (Canonical): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)OCC9C(C(C(C(O9)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)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(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)OC[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C75H56O48/c76-27-1-18(2-28(77)46(27)90)65(103)118-61-55(99)42(115-74(122-69(107)22-9-35(84)50(94)36(85)10-22)63(61)120-67(105)20-5-31(80)48(92)32(81)6-20)16-112-72(110)26-14-40(89)53(97)58(102)59(26)114-41-15-25-45(57(101)54(41)98)44-24(13-39(88)52(96)56(44)100)73(111)117-60-43(17-113-71(25)109)116-75(123-70(108)23-11-37(86)51(95)38(87)12-23)64(121-68(106)21-7-33(82)49(93)34(83)8-21)62(60)119-66(104)19-3-29(78)47(91)30(79)4-19/h1-15,42-43,55,60-64,74-102H,16-17H2/t42-,43-,55-,60-,61+,62+,63-,64-,74+,75+/m1/s1
• InChI Key: VYQQXFBYXXDDMI-GBDOURBHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₅H₅₆O₄₈
• Molecular Weight: 1725.20 g/mol
• Exact Mass: 1724.1941035 g/mol
• Topological Polar Surface Area (TPSA): 811.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 48
• H-Bond Donor: 27
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5328	53.28%
Caco-2	-	0.8560	85.60%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5633	56.33%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	-	0.3260	32.60%
OATP1B3 inhibitior	+	0.9060	90.60%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9102	91.02%
P-glycoprotein inhibitior	+	0.7424	74.24%
P-glycoprotein substrate	+	0.5475	54.75%
CYP3A4 substrate	+	0.6852	68.52%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.8430	84.30%
CYP3A4 inhibition	-	0.9270	92.70%
CYP2C9 inhibition	-	0.9070	90.70%
CYP2C19 inhibition	-	0.8115	81.15%
CYP2D6 inhibition	-	0.9577	95.77%
CYP1A2 inhibition	-	0.8990	89.90%
CYP2C8 inhibition	+	0.7930	79.30%
CYP inhibitory promiscuity	-	0.9058	90.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6709	67.09%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.8957	89.57%
Skin irritation	-	0.8365	83.65%
Skin corrosion	-	0.9617	96.17%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7515	75.15%
Micronuclear	+	0.6833	68.33%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8513	85.13%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.9133	91.33%
Acute Oral Toxicity (c)	III	0.4762	47.62%
Estrogen receptor binding	+	0.7049	70.49%
Androgen receptor binding	+	0.7182	71.82%
Thyroid receptor binding	+	0.6369	63.69%
Glucocorticoid receptor binding	+	0.6457	64.57%
Aromatase binding	+	0.6459	64.59%
PPAR gamma	+	0.7425	74.25%
Honey bee toxicity	-	0.7637	76.37%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8850	88.50%

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	98.83%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.78%	95.17%
CHEMBL1951	P21397	Monoamine oxidase A	98.33%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	96.81%	83.00%
CHEMBL220	P22303	Acetylcholinesterase	92.82%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.93%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.29%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.75%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.98%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.48%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.09%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.03%	89.34%
CHEMBL2581	P07339	Cathepsin D	87.83%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.47%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.83%	99.15%
CHEMBL2535	P11166	Glucose transporter	86.69%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.53%	96.09%
CHEMBL3194	P02766	Transthyretin	86.41%	90.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.25%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.25%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	86.20%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	85.71%	94.73%
CHEMBL4208	P20618	Proteasome component C5	84.90%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.16%	92.62%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.06%	95.64%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.04%	94.42%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.00%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.90%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.88%	85.14%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.50%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.39%	96.95%

Plants that contains it

• Cornus officinalis

Cross-Links

• PubChem: 102061533
• NPASS: NPC109169
• LOTUS: LTS0100603
• wikiData: Q105299153