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Heterophylliin F

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 79333366-85fc-4dee-bfd8-c12a66055bf6
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)109-57-56-34(13-103-62(97)17-7-28(75)42(82)47(87)35(17)36-19(65(100)108-56)9-30(77)43(83)48(36)88)106-68(58(57)110-60(95)15-3-24(71)40(80)25(72)4-15)112-66(101)21-10-31(78)45(85)51(91)54(21)104-32-11-20-38(50(90)46(32)86)37-18(8-29(76)44(84)49(37)89)64(99)107-55-33(12-102-63(20)98)105-67(53(93)52(55)92)111-61(96)16-5-26(73)41(81)27(74)6-16/h1-11,33-34,52-53,55-58,67-93H,12-13H2
InChI Key MCGBUJRCIHNSPF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C68H50O44
Molecular Weight 1571.10 g/mol
Exact Mass 1570.1674948 g/mol
Topological Polar Surface Area (TPSA) 744.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.77
H-Bond Acceptor 44
H-Bond Donor 25
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Heterophylliin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6572 65.72%
Caco-2 - 0.8562 85.62%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5773 57.73%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.7347 73.47%
OATP1B3 inhibitior + 0.9633 96.33%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9014 90.14%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate - 0.5000 50.00%
CYP3A4 substrate + 0.6697 66.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8458 84.58%
CYP3A4 inhibition - 0.9083 90.83%
CYP2C9 inhibition - 0.8138 81.38%
CYP2C19 inhibition - 0.8178 81.78%
CYP2D6 inhibition - 0.9063 90.63%
CYP1A2 inhibition - 0.8575 85.75%
CYP2C8 inhibition + 0.7764 77.64%
CYP inhibitory promiscuity - 0.8823 88.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6378 63.78%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.8202 82.02%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7797 77.97%
Micronuclear + 0.7533 75.33%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8570 85.70%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7586 75.86%
Acute Oral Toxicity (c) III 0.4728 47.28%
Estrogen receptor binding + 0.6936 69.36%
Androgen receptor binding + 0.7194 71.94%
Thyroid receptor binding + 0.5989 59.89%
Glucocorticoid receptor binding + 0.6038 60.38%
Aromatase binding + 0.6425 64.25%
PPAR gamma + 0.7415 74.15%
Honey bee toxicity - 0.7594 75.94%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8794 87.94%

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 98.93% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.06% 83.00%
CHEMBL1951 P21397 Monoamine oxidase A 95.70% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.67% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.59% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.16% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.74% 95.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.32% 99.15%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.26% 97.21%
CHEMBL2535 P11166 Glucose transporter 89.22% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.02% 86.33%
CHEMBL3194 P02766 Transthyretin 88.23% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.15% 99.17%
CHEMBL2581 P07339 Cathepsin D 87.33% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.31% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.58% 95.89%
CHEMBL4208 P20618 Proteasome component C5 86.34% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.32% 96.21%
CHEMBL3401 O75469 Pregnane X receptor 84.57% 94.73%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 84.11% 97.53%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.89% 97.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.67% 94.42%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.62% 95.50%
CHEMBL4530 P00488 Coagulation factor XIII 82.89% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.01% 85.14%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.70% 96.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.37% 95.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.27% 92.62%

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.
Corylus heterophylla

Cross-Links

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PubChem 131751290
LOTUS LTS0166246
wikiData Q105161171