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Yunnaneic acid 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 341ded52-0b15-4ad4-9a65-a0131a518959
Taxonomy Benzenoids > Benzene and substituted derivatives > Cyclohexylphenols
IUPAC Name (1R,2S,6S,7R,8S,9R)-10-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H26O14/c30-16-4-1-12(7-18(16)32)8-20(26(36)37)42-21(34)6-3-14-9-15-23(13-2-5-17(31)19(33)10-13)24(27(38)39)25(14)29(41)28(15,40)11-22(35)43-29/h1-7,9-10,15,20,23-25,30-33,40-41H,8,11H2,(H,36,37)(H,38,39)/b6-3+/t15-,20-,23+,24-,25+,28+,29+/m1/s1
InChI Key WBHJCHGJGDMNFI-KLFGPECSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H26O14
Molecular Weight 598.50 g/mol
Exact Mass 598.13225550 g/mol
Topological Polar Surface Area (TPSA) 249.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 0.64
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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199433-61-9
(1R,2S,6S,7R,8S,9R)-10-((E)-3-((1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-enyl)-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo(5.2.2.02,6)undec-10-ene-9-carboxylic acid
(1R,2S,6S,7R,8S,9R)-10-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-8-(3,4-dihydroxyphenyl)-2,6-dihydroxy-4-oxo-3-oxatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylic acid
RefChem:195792
DTXSID901316679
(3aS,4R,7R,7aS,8R,9S)-6-{(1E)-3-[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-9-(3,4-dihydroxyphenyl)-3a,7a-dihydroxy-2-oxo-2,3,3a,4,7,7a-hexahydro-4,7-ethano-1-benzofuran-8-carboxylic acid

2D Structure

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2D Structure of Yunnaneic acid F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9682 96.82%
Caco-2 - 0.9081 90.81%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7270 72.70%
OATP2B1 inhibitior - 0.8451 84.51%
OATP1B1 inhibitior + 0.8701 87.01%
OATP1B3 inhibitior + 0.9149 91.49%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8564 85.64%
P-glycoprotein inhibitior + 0.6851 68.51%
P-glycoprotein substrate - 0.5105 51.05%
CYP3A4 substrate + 0.6704 67.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8664 86.64%
CYP3A4 inhibition - 0.8102 81.02%
CYP2C9 inhibition + 0.5298 52.98%
CYP2C19 inhibition - 0.6508 65.08%
CYP2D6 inhibition - 0.8961 89.61%
CYP1A2 inhibition - 0.8457 84.57%
CYP2C8 inhibition + 0.6577 65.77%
CYP inhibitory promiscuity - 0.6544 65.44%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4032 40.32%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8960 89.60%
Skin irritation - 0.7301 73.01%
Skin corrosion - 0.9307 93.07%
Ames mutagenesis - 0.6237 62.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4931 49.31%
Micronuclear + 0.8018 80.18%
Hepatotoxicity - 0.7215 72.15%
skin sensitisation - 0.7739 77.39%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6920 69.20%
Acute Oral Toxicity (c) III 0.3374 33.74%
Estrogen receptor binding + 0.7423 74.23%
Androgen receptor binding + 0.7511 75.11%
Thyroid receptor binding - 0.4887 48.87%
Glucocorticoid receptor binding + 0.5988 59.88%
Aromatase binding - 0.5352 53.52%
PPAR gamma + 0.6882 68.82%
Honey bee toxicity - 0.6817 68.17%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9926 99.26%

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 99.78% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.18% 83.82%
CHEMBL2581 P07339 Cathepsin D 97.02% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.83% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 93.98% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.73% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.17% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.58% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.56% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.29% 86.33%
CHEMBL3194 P02766 Transthyretin 87.77% 90.71%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.99% 89.67%
CHEMBL4208 P20618 Proteasome component C5 86.91% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.78% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 86.64% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 86.59% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.38% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.84% 96.38%
CHEMBL236 P41143 Delta opioid receptor 84.98% 99.35%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 84.36% 80.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.93% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.10% 85.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.47% 95.50%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.75% 93.40%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.23% 100.00%

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 10651175
LOTUS LTS0086353
wikiData Q105300754