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(10S,11R,12R,13R,15R)-3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(31),2,4,6,19,21,23,25,27,32(37),33,38-dodecaene-8,18,30,35-tetrone

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 7ab2547a-71b0-4ff1-a773-2e9a61692e6b
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (10S,11R,12R,13R,15R)-3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(31),2,4,6,19,21,23,25,27,32(37),33,38-dodecaene-8,18,30,35-tetrone
SMILES (Canonical) C1C2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C5C6=C(C=C4)OC(=O)C7=C6C(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)OC5=O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C5C6=C(C=C4)OC(=O)C7=C6C(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)OC5=O)O)O)O
InChI InChI=1S/C34H22O20/c35-9-3-7-13(22(39)20(9)37)6-1-2-11-16-15(6)32(47)54-29-18(16)19(33(48)51-11)17(24(41)25(29)42)14-8(4-10(36)21(38)23(14)40)30(45)50-5-12-28(53-31(7)46)26(43)27(44)34(49)52-12/h1-4,12,26-28,34-44,49H,5H2/t12-,26-,27-,28-,34-/m1/s1
InChI Key AJPZTPHLBVNXJA-FUIATEHMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H22O20
Molecular Weight 750.50 g/mol
Exact Mass 750.07044309 g/mol
Topological Polar Surface Area (TPSA) 337.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.60
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (10S,11R,12R,13R,15R)-3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(31),2,4,6,19,21,23,25,27,32(37),33,38-dodecaene-8,18,30,35-tetrone

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 - 0.9140 91.40%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5861 58.61%
OATP2B1 inhibitior + 0.5826 58.26%
OATP1B1 inhibitior + 0.7999 79.99%
OATP1B3 inhibitior + 0.9673 96.73%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7234 72.34%
P-glycoprotein inhibitior + 0.6467 64.67%
P-glycoprotein substrate + 0.5118 51.18%
CYP3A4 substrate + 0.6395 63.95%
CYP2C9 substrate - 0.8134 81.34%
CYP2D6 substrate - 0.8512 85.12%
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 + 0.5824 58.24%
CYP inhibitory promiscuity - 0.9469 94.69%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7012 70.12%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.8744 87.44%
Skin irritation - 0.7337 73.37%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis + 0.6136 61.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7578 75.78%
Micronuclear + 0.7633 76.33%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8462 84.62%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8599 85.99%
Acute Oral Toxicity (c) III 0.3250 32.50%
Estrogen receptor binding + 0.7651 76.51%
Androgen receptor binding + 0.7144 71.44%
Thyroid receptor binding - 0.5616 56.16%
Glucocorticoid receptor binding - 0.5183 51.83%
Aromatase binding - 0.5943 59.43%
PPAR gamma + 0.6186 61.86%
Honey bee toxicity - 0.7483 74.83%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
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
CHEMBL1951 P21397 Monoamine oxidase A 99.53% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.07% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.81% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.93% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.63% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.18% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.71% 96.21%
CHEMBL3401 O75469 Pregnane X receptor 88.91% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.04% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.08% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.40% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.07% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.53% 100.00%
CHEMBL3194 P02766 Transthyretin 82.07% 90.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.00% 91.38%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 81.87% 95.48%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 81.23% 83.57%

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 chebula

Cross-Links

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PubChem 163027723
LOTUS LTS0065652
wikiData Q104913330