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CID 16175790

Table of Contents

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 b1ac7144-a6d9-45de-89cb-e6fbf29139a3
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (12R,15R,32S,33R)-4,5,6,14,20,21,22,25,26,27,38,39,40,43,44,55-hexadecahydroxy-2,10,13,16,31,34,46,53-octaoxaundecacyclo[46.7.1.03,8.012,33.015,32.018,23.024,29.036,41.042,51.045,50.049,54]hexapentaconta-1(55),3,5,7,18,20,22,24,26,28,36,38,40,42,44,48(56),49(54),50-octadecaene-9,17,30,35,47,52-hexone
SMILES (Canonical) C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C9C(=CC(=C2O)OC2=C(C(=C(C=C2C(=O)O1)O)O)O)C(=O)O8)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C9C(=CC(=C2O)OC2=C(C(=C(C=C2C(=O)O1)O)O)O)C(=O)O8)O)O)O)O)O
InChI InChI=1S/C48H28O30/c49-12-1-7-18(30(58)25(12)53)19-8(2-13(50)26(54)31(19)59)45(67)78-41-40(77-44(7)66)37-17(73-48(41)70)6-71-42(64)11-4-15(52)28(56)34(62)36(11)72-16-5-10-21-23-24(47(69)76-38(21)29(16)57)22(33(61)35(63)39(23)75-46(10)68)20-9(43(65)74-37)3-14(51)27(55)32(20)60/h1-5,17,37,40-41,48-63,70H,6H2/t17-,37-,40+,41-,48?/m1/s1
InChI Key XLTUFSWXCLUYIA-OMAMPWTPSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C48H28O30
Molecular Weight 1084.70 g/mol
Exact Mass 1084.06653947 g/mol
Topological Polar Surface Area (TPSA) 500.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.38
H-Bond Acceptor 30
H-Bond Donor 16
Rotatable Bonds 0

Synonyms

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AKOS040735999
(12R,15R,32S,33R)-4,5,6,14,20,21,22,25,26,27,38,39,40,43,44,55-Hexadecahydroxy-2,10,13,16,31,34,46,53-octaoxaundecacyclo[46.7.1.03,8.012,33.015,32.018,23.024,29.036,41.042,51.045,50.049,54]hexapentaconta-1(55),3,5,7,18,20,22,24,26,28,36,38,40,42,44,48(56),49(54),50-octadecaene-9,17,30,35,47,52-hexone

2D Structure

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2D Structure of CID 16175790

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5693 56.93%
Caco-2 - 0.8774 87.74%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5861 58.61%
OATP2B1 inhibitior - 0.5700 57.00%
OATP1B1 inhibitior + 0.8282 82.82%
OATP1B3 inhibitior + 0.9673 96.73%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8334 83.34%
P-glycoprotein inhibitior + 0.7342 73.42%
P-glycoprotein substrate + 0.5330 53.30%
CYP3A4 substrate + 0.6449 64.49%
CYP2C9 substrate - 0.8007 80.07%
CYP2D6 substrate - 0.8566 85.66%
CYP3A4 inhibition - 0.8649 86.49%
CYP2C9 inhibition - 0.7987 79.87%
CYP2C19 inhibition - 0.9089 90.89%
CYP2D6 inhibition - 0.9212 92.12%
CYP1A2 inhibition - 0.8636 86.36%
CYP2C8 inhibition + 0.6300 63.00%
CYP inhibitory promiscuity - 0.9469 94.69%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7012 70.12%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.8924 89.24%
Skin irritation - 0.7337 73.37%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6823 68.23%
Micronuclear + 0.7633 76.33%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8462 84.62%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.9165 91.65%
Acute Oral Toxicity (c) III 0.3250 32.50%
Estrogen receptor binding + 0.8178 81.78%
Androgen receptor binding + 0.7382 73.82%
Thyroid receptor binding + 0.5433 54.33%
Glucocorticoid receptor binding + 0.5560 55.60%
Aromatase binding + 0.5731 57.31%
PPAR gamma + 0.7203 72.03%
Honey bee toxicity - 0.7274 72.74%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8783 87.83%

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 99.45% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.09% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.82% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.86% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.62% 94.00%
CHEMBL230 P35354 Cyclooxygenase-2 92.65% 89.63%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.34% 99.23%
CHEMBL2581 P07339 Cathepsin D 89.88% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 89.54% 83.57%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.10% 94.80%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.77% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 85.41% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.63% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.43% 91.38%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.21% 89.34%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.12% 93.04%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.17% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.66% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.06% 97.09%

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.
Terminalia arjuna
Terminalia chebula
Terminalia citrina

Cross-Links

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PubChem 16175790
NPASS NPC102907
LOTUS LTS0004581
wikiData Q105330384