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yunnaneic acid B

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 4e0835c1-2221-41a1-a587-161e2eef4483
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name (1R,1'R,2R,2'R,3'S,4S,4'R,6S,7R,8R,9S)-6',11-bis[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-3',9-bis(3,4-dihydroxyphenyl)-2,6-dihydroxy-7'-oxospiro[3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-4,8'-bicyclo[2.2.2]oct-5-ene]-2',8-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H46O25/c55-29-7-1-21(13-33(29)59)15-37(48(66)67)76-39(63)11-5-23-17-27-41(24-3-9-31(57)35(61)19-24)44(50(70)71)43(23)47(65)52(27)78-53(74)28-18-26(6-12-40(64)77-38(49(68)69)16-22-2-8-30(56)34(60)14-22)46(54(53,75)79-52)45(51(72)73)42(28)25-4-10-32(58)36(62)20-25/h1-14,17-20,27-28,37-38,41-46,55-62,74-75H,15-16H2,(H,66,67)(H,68,69)(H,70,71)(H,72,73)/b11-5+,12-6+/t27-,28-,37-,38-,41+,42+,43+,44-,45-,46+,52+,53-,54+/m1/s1
InChI Key UYOUXKDGHGVDEM-IHCLBPEESA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C54H46O25
Molecular Weight 1094.90 g/mol
Exact Mass 1094.23281695 g/mol
Topological Polar Surface Area (TPSA) 440.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.25
H-Bond Acceptor 21
H-Bond Donor 14
Rotatable Bonds 16

Synonyms

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(1R,1'R,2R,2'R,3'S,4S,4'R,6S,7R,8R,9S)-6',11-Bis[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-3',9-bis(3,4-dihydroxyphenyl)-2,6-dihydroxy-7'-oxospiro[3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-4,8'-bicyclo[2.2.2]oct-5-ene]-2',8-dicarboxylic acid

2D Structure

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2D Structure of yunnaneic acid B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9211 92.11%
Caco-2 - 0.8616 86.16%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8041 80.41%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8487 84.87%
OATP1B3 inhibitior + 0.9206 92.06%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6595 65.95%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate - 0.5000 50.00%
CYP3A4 substrate + 0.6865 68.65%
CYP2C9 substrate - 0.6058 60.58%
CYP2D6 substrate - 0.8626 86.26%
CYP3A4 inhibition - 0.7544 75.44%
CYP2C9 inhibition + 0.7462 74.62%
CYP2C19 inhibition - 0.5067 50.67%
CYP2D6 inhibition - 0.9101 91.01%
CYP1A2 inhibition - 0.8031 80.31%
CYP2C8 inhibition + 0.7485 74.85%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9743 97.43%
Carcinogenicity (trinary) Non-required 0.3969 39.69%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7371 73.71%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.6037 60.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6672 66.72%
Micronuclear + 0.8018 80.18%
Hepatotoxicity - 0.6965 69.65%
skin sensitisation - 0.7726 77.26%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6046 60.46%
Acute Oral Toxicity (c) III 0.3266 32.66%
Estrogen receptor binding + 0.7398 73.98%
Androgen receptor binding + 0.7702 77.02%
Thyroid receptor binding + 0.5944 59.44%
Glucocorticoid receptor binding + 0.5952 59.52%
Aromatase binding + 0.6001 60.01%
PPAR gamma + 0.7411 74.11%
Honey bee toxicity - 0.6561 65.61%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9942 99.42%

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 99.77% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.90% 91.49%
CHEMBL4040 P28482 MAP kinase ERK2 93.53% 83.82%
CHEMBL3194 P02766 Transthyretin 93.02% 90.71%
CHEMBL2581 P07339 Cathepsin D 92.80% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.07% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.21% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.22% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.11% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.97% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.95% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 87.76% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.02% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.55% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.24% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 83.03% 91.19%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.00% 93.40%
CHEMBL233 P35372 Mu opioid receptor 82.25% 97.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.19% 96.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.69% 95.71%
CHEMBL4208 P20618 Proteasome component C5 81.51% 90.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.36% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.19% 97.09%

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.
Salvia yunnanensis

Cross-Links

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PubChem 10558114
LOTUS LTS0268998
wikiData Q105281763