Giadmmrdajabjm-oaqcrpkasa-

Details

• Internal ID: c6b5942d-5a24-4dab-8398-fa37eb249b7b
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(1'R,3S,3aR,4'S,5'R,6R,6aS,7'S,8'R,17'R,18'R,19'R,25'S)-3,6a,13',14',18',19',25'-heptahydroxy-5'-(hydroxymethyl)-2',5,10',23'-tetraoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,21'-3,6,9,20,24-pentaoxahexacyclo[17.2.2.14,8.115,18.01,17.011,16]pentacosa-11,13,15-triene]-7'-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C(C2C(O1)(C3(C(=O)O2)C45CC(=O)C(O3)(C6(C4C7=C(O6)C(=C(C=C7C(=O)OC8C(C(C(OC8OC(=O)C9=CC(=C(C(=C9)O)O)O)CO)OC5=O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]([C@@H]2[C@](O1)([C@@]3(C(=O)O2)[C@@]45CC(=O)[C@@](O3)([C@]6([C@@H]4C7=C(O6)C(=C(C=C7C(=O)O[C@@H]8[C@H]([C@@H]([C@H](O[C@H]8OC(=O)C9=CC(=C(C(=C9)O)O)O)CO)OC5=O)O)O)O)O)O)O)O
• InChI: InChI=1S/C33H28O24/c34-5-13-19-18(42)21(26(51-13)55-24(43)7-1-9(35)16(40)10(36)2-7)52-25(44)8-3-11(37)17(41)20-15(8)22-29(27(45)53-19)4-14(39)31(47,32(22,48)56-20)57-30(29)28(46)54-23-12(38)6-50-33(23,30)49/h1-3,12-13,18-19,21-23,26,34-38,40-42,47-49H,4-6H2/t12-,13+,18-,19+,21+,22+,23+,26-,29-,30+,31+,32+,33-/m0/s1
• InChI Key: GIADMMRDAJABJM-OAQCRPKASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₂₈O₂₄
• Molecular Weight: 808.60 g/mol
• Exact Mass: 808.09705176 g/mol
• Topological Polar Surface Area (TPSA): 382.00 Ų
• XlogP: -4.80
• Atomic LogP (AlogP): -4.81
• H-Bond Acceptor: 24
• H-Bond Donor: 11
• Rotatable Bonds: 3

Synonyms

• InChI=1/C33H28O24/c34-5-13-19-18(42)21(26(51-13)55-24(43)7-1-9(35)16(40)10(36)2-7)52-25(44)8-3-11(37)17(41)20-15(8)22-29(27(45)53-19)4-14(39)31(47,32(22,48)56-20)57-30(29)28(46)54-23-12(38)6-50-33(23,30)49/h1-3,12-13,18-19,21-23,26,34-38,40-42,47-49H,4-6H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5182	51.82%
Caco-2	-	0.8748	87.48%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.5259	52.59%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.7495	74.95%
OATP1B3 inhibitior	+	0.9615	96.15%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.4890	48.90%
P-glycoprotein inhibitior	+	0.7159	71.59%
P-glycoprotein substrate	+	0.6979	69.79%
CYP3A4 substrate	+	0.7092	70.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8569	85.69%
CYP3A4 inhibition	-	0.8759	87.59%
CYP2C9 inhibition	-	0.9218	92.18%
CYP2C19 inhibition	-	0.8509	85.09%
CYP2D6 inhibition	-	0.9156	91.56%
CYP1A2 inhibition	-	0.9073	90.73%
CYP2C8 inhibition	+	0.7349	73.49%
CYP inhibitory promiscuity	-	0.9002	90.02%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5579	55.79%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.8991	89.91%
Skin irritation	-	0.8202	82.02%
Skin corrosion	-	0.9479	94.79%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7052	70.52%
Micronuclear	+	0.6133	61.33%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8536	85.36%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6138	61.38%
Acute Oral Toxicity (c)	III	0.5388	53.88%
Estrogen receptor binding	+	0.7954	79.54%
Androgen receptor binding	+	0.7693	76.93%
Thyroid receptor binding	-	0.5075	50.75%
Glucocorticoid receptor binding	+	0.5374	53.74%
Aromatase binding	+	0.6242	62.42%
PPAR gamma	+	0.7416	74.16%
Honey bee toxicity	-	0.6826	68.26%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8012	80.12%

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	99.77%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.36%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.65%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.62%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.73%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.73%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	90.45%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.13%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.45%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.18%	99.23%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.83%	83.00%
CHEMBL4040	P28482	MAP kinase ERK2	86.32%	83.82%
CHEMBL1951	P21397	Monoamine oxidase A	86.28%	91.49%
CHEMBL340	P08684	Cytochrome P450 3A4	85.88%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.00%	95.56%
CHEMBL1993	P26358	DNA (cytosine-5)-methyltransferase 1	84.30%	95.44%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.13%	95.83%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.30%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.16%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.51%	99.17%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.36%	97.33%
CHEMBL3401	O75469	Pregnane X receptor	81.20%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.97%	92.62%
CHEMBL220	P22303	Acetylcholinesterase	80.17%	94.45%

Plants that contains it

• Aframomum limbatum
• Andrographis paniculata
• Aristolochia zollingeriana
• Balanophora involucrata
• Bartramia pomiformis
• Beilschmiedia anacardioides
• Cedrus libani
• Cephalaria kotschyi
• Cerinthe minor
• Craspidospermum verticillatum
• Dioscorea japonica
• Ehretia dicksonii
• Hypericum ascyron
• Ixeris stolonifera
• Jacobaea renardii
• Khaya ivorensis
• Khaya senegalensis
• Larix gmelinii var. gmelinii
• Lotus japonicus
• Lupinus verbasciformis
• Mallotus japonicus
• Melaleuca rhaphiophylla
• Senna siamea
• Sextonia rubra
• Triaenophora rupestris
• Virola multinervia

Cross-Links

• PubChem: 21668995
• NPASS: NPC279943
• LOTUS: LTS0229560
• wikiData: Q104202118