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Cyathiformine 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 d4efdae7-cc8e-4fbc-a9bf-97c1cb94e823
Taxonomy Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
IUPAC Name methyl (3R,4R,5R,6S)-4,5,6-trihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H16O8/c1-5(11(16)18-2)20-7-4-6(12(17)19-3)8(13)10(15)9(7)14/h4,7-10,13-15H,1H2,2-3H3/t7-,8+,9+,10-/m1/s1
InChI Key VTWHFQDOQSSIID-XFWSIPNHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H16O8
Molecular Weight 288.25 g/mol
Exact Mass 288.08451746 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -1.75
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Cyathiformine B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7979 79.79%
Caco-2 - 0.8166 81.66%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7761 77.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9281 92.81%
OATP1B3 inhibitior + 0.9557 95.57%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9338 93.38%
BSEP inhibitior - 0.9216 92.16%
P-glycoprotein inhibitior - 0.8817 88.17%
P-glycoprotein substrate - 0.7980 79.80%
CYP3A4 substrate + 0.5223 52.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8652 86.52%
CYP3A4 inhibition - 0.8839 88.39%
CYP2C9 inhibition - 0.7720 77.20%
CYP2C19 inhibition - 0.8229 82.29%
CYP2D6 inhibition - 0.9084 90.84%
CYP1A2 inhibition - 0.9140 91.40%
CYP2C8 inhibition - 0.7825 78.25%
CYP inhibitory promiscuity - 0.9349 93.49%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7620 76.20%
Carcinogenicity (trinary) Non-required 0.6983 69.83%
Eye corrosion - 0.9637 96.37%
Eye irritation - 0.8894 88.94%
Skin irritation - 0.6256 62.56%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7882 78.82%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.6666 66.66%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity + 0.5921 59.21%
Acute Oral Toxicity (c) IV 0.4949 49.49%
Estrogen receptor binding - 0.5609 56.09%
Androgen receptor binding - 0.8007 80.07%
Thyroid receptor binding - 0.5254 52.54%
Glucocorticoid receptor binding - 0.5611 56.11%
Aromatase binding - 0.6303 63.03%
PPAR gamma - 0.6599 65.99%
Honey bee toxicity - 0.8436 84.36%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9479 94.79%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.47% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.78% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.50% 91.11%
CHEMBL2581 P07339 Cathepsin D 87.64% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 82.27% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 81.94% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.93% 99.17%

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.
There are no matching plants.

Cross-Links

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PubChem 10266097
LOTUS LTS0270470
wikiData Q77516578