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Balanophotannin 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 14ec4c69-f381-4dd0-b1e8-67ebe1cdf090
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[(5R,7S,8R,9R,10S,13S,14S)-7-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-8,9,18,19-tetrahydroxy-2,12,15-trioxo-3,6,11,16-tetraoxatetracyclo[12.6.1.05,10.017,21]henicosa-1(20),17(21),18-trien-13-yl]acetic acid
SMILES (Canonical) C1C2C(C(C(C(O2)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)OC(=O)C(C4C5=C(C(=C(C=C5C(=O)O1)O)O)OC4=O)CC(=O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)OC(=O)[C@H]([C@H]4C5=C(C(=C(C=C5C(=O)O1)O)O)OC4=O)CC(=O)O
InChI InChI=1S/C28H24O17/c29-12-3-1-9(5-13(12)30)2-4-17(34)43-28-22(37)21(36)23-15(42-28)8-41-25(38)10-6-14(31)20(35)24-18(10)19(27(40)45-24)11(7-16(32)33)26(39)44-23/h1-6,11,15,19,21-23,28-31,35-37H,7-8H2,(H,32,33)/b4-2+/t11-,15+,19-,21+,22+,23+,28-/m0/s1
InChI Key ZOLLYZCOBHDSOG-QUKFQQCQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H24O17
Molecular Weight 632.50 g/mol
Exact Mass 632.10134929 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -0.61
H-Bond Acceptor 16
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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2-((5R,7S,8R,9R,10S,13S,14S)-7-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy-8,9,18,19-tetrahydroxy-2,12,15-trioxo-3,6,11,16-tetraoxatetracyclo(12.6.1.05,10.017,21)henicosa-1(20),17(21),18-trien-13-yl)acetic acid
2-[(5R,7S,8R,9R,10S,13S,14S)-7-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-8,9,18,19-tetrahydroxy-2,12,15-trioxo-3,6,11,16-tetraoxatetracyclo[12.6.1.05,10.017,21]henicosa-1(20),17(21),18-trien-13-yl]acetic acid
RefChem:116370
CHEMBL449893

2D Structure

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2D Structure of Balanophotannin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8281 82.81%
Caco-2 - 0.9052 90.52%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7423 74.23%
OATP2B1 inhibitior - 0.8450 84.50%
OATP1B1 inhibitior + 0.8417 84.17%
OATP1B3 inhibitior + 0.9467 94.67%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5852 58.52%
P-glycoprotein inhibitior + 0.6538 65.38%
P-glycoprotein substrate + 0.5296 52.96%
CYP3A4 substrate + 0.6713 67.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8689 86.89%
CYP3A4 inhibition - 0.8055 80.55%
CYP2C9 inhibition - 0.6646 66.46%
CYP2C19 inhibition - 0.6267 62.67%
CYP2D6 inhibition - 0.7436 74.36%
CYP1A2 inhibition - 0.8193 81.93%
CYP2C8 inhibition + 0.7927 79.27%
CYP inhibitory promiscuity - 0.7700 77.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5094 50.94%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.8840 88.40%
Skin irritation - 0.7908 79.08%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis - 0.5054 50.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6442 64.42%
Micronuclear + 0.7292 72.92%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.7647 76.47%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.9131 91.31%
Acute Oral Toxicity (c) III 0.4769 47.69%
Estrogen receptor binding + 0.6921 69.21%
Androgen receptor binding + 0.7850 78.50%
Thyroid receptor binding - 0.5160 51.60%
Glucocorticoid receptor binding + 0.5464 54.64%
Aromatase binding - 0.5464 54.64%
PPAR gamma + 0.6494 64.94%
Honey bee toxicity - 0.7583 75.83%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9625 96.25%

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 99.84% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.12% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.42% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.74% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.61% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.75% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.19% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.56% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.10% 98.95%
CHEMBL3194 P02766 Transthyretin 90.07% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.91% 99.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.70% 91.71%
CHEMBL3401 O75469 Pregnane X receptor 85.66% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.69% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.13% 85.14%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.92% 96.37%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.80% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.53% 99.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.48% 97.36%

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.
Balanophora japonica

Cross-Links

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PubChem 24862009
NPASS NPC473713
ChEMBL CHEMBL449893
LOTUS LTS0041493
wikiData Q105380562