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7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

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 d1c5fa9e-4770-47cf-bd3b-567b9658cbfd
Taxonomy Phenylpropanoids and polyketides > Tannins > Complex tannins
IUPAC Name 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H38O32/c57-14-7-21-10(3-20(63)48(84-21)9-1-15(58)35(65)16(59)2-9)34(64)26(14)31-30-33-29(44(74)47(77)45(30)75)28-32-27(42(72)46(76)43(28)73)25-13(6-19(62)38(68)41(25)71)53(79)85-22-8-83-52(78)11-4-17(60)36(66)39(69)23(11)24-12(5-18(61)37(67)40(24)70)54(80)86-49(22)51(88-56(32)82)50(31)87-55(33)81/h1-2,4-7,20,22,31,48-51,57-77H,3,8H2
InChI Key YRBMKGMWALNDRF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H38O32
Molecular Weight 1222.90 g/mol
Exact Mass 1222.1346190 g/mol
Topological Polar Surface Area (TPSA) 566.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.98
H-Bond Acceptor 32
H-Bond Donor 21
Rotatable Bonds 2

Synonyms

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DTXSID301318360
145826-23-9

2D Structure

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2D Structure of 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7661 76.61%
Caco-2 - 0.8759 87.59%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5499 54.99%
OATP2B1 inhibitior - 0.7123 71.23%
OATP1B1 inhibitior + 0.8309 83.09%
OATP1B3 inhibitior + 0.9197 91.97%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6466 64.66%
P-glycoprotein inhibitior + 0.7195 71.95%
P-glycoprotein substrate + 0.5418 54.18%
CYP3A4 substrate + 0.6635 66.35%
CYP2C9 substrate - 0.5924 59.24%
CYP2D6 substrate - 0.7606 76.06%
CYP3A4 inhibition - 0.9305 93.05%
CYP2C9 inhibition - 0.9568 95.68%
CYP2C19 inhibition - 0.9627 96.27%
CYP2D6 inhibition - 0.9648 96.48%
CYP1A2 inhibition - 0.9558 95.58%
CYP2C8 inhibition + 0.7046 70.46%
CYP inhibitory promiscuity - 0.9805 98.05%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7235 72.35%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.8943 89.43%
Skin irritation - 0.7510 75.10%
Skin corrosion - 0.9459 94.59%
Ames mutagenesis + 0.5346 53.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6612 66.12%
Micronuclear + 0.8033 80.33%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8736 87.36%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.5999 59.99%
Acute Oral Toxicity (c) IV 0.3839 38.39%
Estrogen receptor binding + 0.7595 75.95%
Androgen receptor binding + 0.7730 77.30%
Thyroid receptor binding + 0.5256 52.56%
Glucocorticoid receptor binding - 0.5148 51.48%
Aromatase binding + 0.5630 56.30%
PPAR gamma + 0.7280 72.80%
Honey bee toxicity - 0.6393 63.93%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8690 86.90%

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 99.50% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.42% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.09% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.26% 89.00%
CHEMBL2581 P07339 Cathepsin D 92.87% 98.95%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 91.32% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.09% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.59% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.82% 99.23%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.73% 96.37%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.49% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.35% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.20% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.94% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.18% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.74% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.12% 95.89%
CHEMBL2535 P11166 Glucose transporter 83.38% 98.75%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 83.32% 96.11%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.46% 85.11%
CHEMBL3401 O75469 Pregnane X receptor 80.95% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.78% 93.03%

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.
Psidium guajava

Cross-Links

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PubChem 75069556
LOTUS LTS0217553
wikiData Q105352716