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Woodfordin D

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 327280d6-4589-450f-bb04-217166bbf3a7
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [1-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[11-formyl-4,5,6,14,21,22,25,26,30,31,32,46,47,48,51,52-hexadecahydroxy-9,17,35,43,55,61-hexaoxo-12,38,58-tris[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,39,42,56,62-nonaoxadecacyclo[38.12.5.413,27.137,41.03,8.018,23.029,34.044,49.050,54.024,60]dohexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-20-yl]oxy]-3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C109H76O70/c110-18-55(91(174-96(150)23-1-36(112)64(128)37(113)2-23)89-50(126)20-163-100(154)27-9-44(120)68(132)77(141)58(27)59-28(103(157)172-89)10-45(121)69(133)78(59)142)169-106(160)33-12-47(123)71(135)83(147)86(33)166-52-15-30-62(81(145)75(52)139)63-32-17-54(76(140)82(63)146)168-88-35(14-49(125)73(137)85(88)149)108(162)178-95-94(177-98(152)25-5-40(116)66(130)41(117)6-25)93-57(171-109(95)179-99(153)26-7-42(118)67(131)43(119)8-26)22-165-102(156)31-16-53(74(138)80(144)61(31)60-29(104(158)176-93)11-46(122)70(134)79(60)143)167-87-34(13-48(124)72(136)84(87)148)107(161)170-56(19-111)92(90(173-105(32)159)51(127)21-164-101(30)155)175-97(151)24-3-38(114)65(129)39(115)4-24/h1-19,50-51,55-57,89-95,109,112-149H,20-22H2
InChI Key WBSYRVANNCZWSX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C109H76O70
Molecular Weight 2505.70 g/mol
Exact Mass 2505.2420806 g/mol
Topological Polar Surface Area (TPSA) 1180.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.92
H-Bond Acceptor 70
H-Bond Donor 38
Rotatable Bonds 16

Synonyms

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137422-97-0
RefChem:194952
(1-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo(13.4.0.02,7)nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl) 2-((11-formyl-4,5,6,14,21,22,25,26,30,31,32,46,47,48,51,52-hexadecahydroxy-9,17,35,43,55,61-hexaoxo-12,38,58-tris((3,4,5-trihydroxybenzoyl)oxy)-2,10,16,28,36,39,42,56,62-nonaoxadecacyclo(38.12.5.413,27.137,41.03,8.018,23.029,34.044,49.050,54.024,60)dohexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-20-yl)oxy)-3,4,5-trihydroxybenzoate
SCHEMBL30515210

2D Structure

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2D Structure of Woodfordin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6114 61.14%
Caco-2 - 0.8548 85.48%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5076 50.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7622 76.22%
OATP1B3 inhibitior + 0.9167 91.67%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9494 94.94%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.7513 75.13%
CYP3A4 substrate + 0.7274 72.74%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8526 85.26%
CYP3A4 inhibition - 0.9079 90.79%
CYP2C9 inhibition - 0.9360 93.60%
CYP2C19 inhibition - 0.8926 89.26%
CYP2D6 inhibition - 0.9163 91.63%
CYP1A2 inhibition - 0.8806 88.06%
CYP2C8 inhibition + 0.8540 85.40%
CYP inhibitory promiscuity - 0.9476 94.76%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6554 65.54%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.8170 81.70%
Skin corrosion - 0.9502 95.02%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7541 75.41%
Micronuclear + 0.7833 78.33%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8194 81.94%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8668 86.68%
Acute Oral Toxicity (c) III 0.5678 56.78%
Estrogen receptor binding + 0.5792 57.92%
Androgen receptor binding + 0.7390 73.90%
Thyroid receptor binding + 0.7402 74.02%
Glucocorticoid receptor binding + 0.7770 77.70%
Aromatase binding + 0.7165 71.65%
PPAR gamma + 0.7896 78.96%
Honey bee toxicity - 0.6357 63.57%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8258 82.58%

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 99.68% 91.49%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.29% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.11% 91.11%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 98.82% 83.57%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 97.23% 83.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.32% 93.40%
CHEMBL3401 O75469 Pregnane X receptor 95.25% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.12% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.07% 89.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.01% 97.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.63% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.62% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 94.53% 95.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.87% 89.34%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 91.99% 97.53%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.37% 86.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 91.03% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.00% 99.17%
CHEMBL2581 P07339 Cathepsin D 90.89% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.58% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 90.30% 91.19%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 90.00% 95.78%
CHEMBL4302 P08183 P-glycoprotein 1 89.48% 92.98%
CHEMBL2535 P11166 Glucose transporter 89.43% 98.75%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.86% 97.31%
CHEMBL4208 P20618 Proteasome component C5 88.37% 90.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 88.32% 80.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.47% 96.09%
CHEMBL3891 P07384 Calpain 1 87.46% 93.04%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.43% 85.31%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.19% 92.62%
CHEMBL4530 P00488 Coagulation factor XIII 83.40% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.19% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.58% 96.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.18% 93.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.51% 95.56%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.44% 80.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.26% 95.89%
CHEMBL3194 P02766 Transthyretin 80.09% 90.71%

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.
Woodfordia fruticosa

Cross-Links

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PubChem 16131182
LOTUS LTS0166141
wikiData Q104401852