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(1S,2S,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-[(1S,2S,20S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-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-pentadecaen-46-yl]-46-[(3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-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(16),12,14,23,25,27,29(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 95d84542-dc45-4a56-aa91-229c1db84b95
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (1S,2S,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-[(1S,2S,20S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-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-pentadecaen-46-yl]-46-[(3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-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(16),12,14,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
SMILES (Canonical) C1C(C(C(C(O1)(C2C3C4C5C(COC(=O)C6=C(C7=C(C(=C(C=C7C(=O)O5)O)O)O)C(=C(C(=C6C8C9C1C5C(COC(=O)C6=CC(=C(C(=C6C6=C(C(=C(C=C6C(=O)O5)O)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5C5=C(C(=C(C(=C5O)O)O)C5=C(C8=C(C(=C5O)O)O)C(=O)O9)C(=O)O1)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C(=C1O)O)O)C1=C(C2=C(C(=C1O)O)O)C(=O)O3)C(=O)O4)O)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]([C@H]([C@@H](C(O1)([C@@H]2[C@H]3[C@H]4[C@@H]5[C@H](COC(=O)C6=C(C7=C(C(=C(C=C7C(=O)O5)O)O)O)C(=C(C(=C6[C@H]8C9[C@H]1[C@@H]5[C@H](COC(=O)C6=CC(=C(C(=C6C6=C(C(=C(C=C6C(=O)O5)O)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5C5=C(C(=C(C(=C5O)O)O)C5=C(C8=C(C(=C5O)O)O)C(=O)O9)C(=O)O1)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C(=C1O)O)O)C1=C(C2=C(C(=C1O)O)O)C(=O)O3)C(=O)O4)O)O)O)O)O)O)O
InChI InChI=1S/C87H58O55/c88-14-1-9-22(50(100)44(14)94)23-10(2-15(89)45(95)51(23)101)80(124)137-70-20(7-132-77(9)121)135-78(122)11-3-16(90)46(96)52(102)24(11)28-38-30(58(108)65(115)56(28)106)31-40-35(63(113)68(118)59(31)109)36(72(139-83(40)127)74(70)141-84(38)128)34-37-27(55(105)67(117)62(34)112)26-13(5-18(92)48(98)54(26)104)81(125)138-71-21(8-133-82(37)126)136-79(123)12-4-17(91)47(97)53(103)25(12)29-39-32(60(110)66(116)57(29)107)33-41-42(64(114)69(119)61(33)111)43(73(140-86(41)130)75(71)142-85(39)129)87(131)76(120)49(99)19(93)6-134-87/h1-5,19-21,36,43,49,70-76,88-120,131H,6-8H2/t19-,20-,21-,36+,43-,49+,70-,71-,72?,73-,74+,75+,76-,87?/m0/s1
InChI Key KKULBJBRQDSWRB-YIGLGLHQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C87H58O55
Molecular Weight 1983.40 g/mol
Exact Mass 1982.1741559 g/mol
Topological Polar Surface Area (TPSA) 960.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.90
H-Bond Acceptor 55
H-Bond Donor 34
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-[(1S,2S,20S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-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-pentadecaen-46-yl]-46-[(3S,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-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(16),12,14,23,25,27,29(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 - 0.5819 58.19%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5232 52.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8433 84.33%
OATP1B3 inhibitior + 0.9643 96.43%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8298 82.98%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.6018 60.18%
CYP3A4 substrate + 0.6774 67.74%
CYP2C9 substrate - 0.8064 80.64%
CYP2D6 substrate - 0.8553 85.53%
CYP3A4 inhibition - 0.9380 93.80%
CYP2C9 inhibition - 0.9192 91.92%
CYP2C19 inhibition - 0.9038 90.38%
CYP2D6 inhibition - 0.9434 94.34%
CYP1A2 inhibition - 0.9479 94.79%
CYP2C8 inhibition + 0.6075 60.75%
CYP inhibitory promiscuity - 0.9811 98.11%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6373 63.73%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.7947 79.47%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis + 0.5346 53.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7472 74.72%
Micronuclear + 0.7633 76.33%
Hepatotoxicity - 0.5448 54.48%
skin sensitisation - 0.8907 89.07%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5147 51.47%
Acute Oral Toxicity (c) III 0.4009 40.09%
Estrogen receptor binding + 0.7006 70.06%
Androgen receptor binding + 0.7445 74.45%
Thyroid receptor binding + 0.6017 60.17%
Glucocorticoid receptor binding + 0.6409 64.09%
Aromatase binding + 0.6357 63.57%
PPAR gamma + 0.7655 76.55%
Honey bee toxicity - 0.6192 61.92%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8566 85.66%

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 99.68% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.50% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.46% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.38% 96.38%
CHEMBL1951 P21397 Monoamine oxidase A 92.60% 91.49%
CHEMBL2581 P07339 Cathepsin D 91.17% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.08% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.43% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.20% 99.15%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.89% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.73% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.57% 95.89%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.49% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.67% 99.23%
CHEMBL4530 P00488 Coagulation factor XIII 83.40% 96.00%
CHEMBL2535 P11166 Glucose transporter 82.96% 98.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.85% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.77% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.89% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.15% 96.09%

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.
Castanea sativa
Quercus robur

Cross-Links

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PubChem 101670612
LOTUS LTS0000472
wikiData Q104392120