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Diapolic 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 baf99026-ce3b-43bf-a466-b2285933cb5a
Taxonomy Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
IUPAC Name (E)-6-hydroxynon-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C9H16O3/c1-2-5-8(10)6-3-4-7-9(11)12/h4,7-8,10H,2-3,5-6H2,1H3,(H,11,12)/b7-4+
InChI Key ANOHTLNVRMZIMW-QPJJXVBHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C9H16O3
Molecular Weight 172.22 g/mol
Exact Mass 172.109944368 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.57
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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(E)-6-hydroxynon-2-enoic acid
RefChem:920009

2D Structure

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2D Structure of Diapolic 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 + 0.9811 98.11%
Caco-2 + 0.8683 86.83%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6300 63.00%
OATP2B1 inhibitior - 0.8413 84.13%
OATP1B1 inhibitior + 0.9157 91.57%
OATP1B3 inhibitior + 0.8608 86.08%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9411 94.11%
P-glycoprotein inhibitior - 0.9833 98.33%
P-glycoprotein substrate - 0.9359 93.59%
CYP3A4 substrate - 0.6722 67.22%
CYP2C9 substrate - 0.5995 59.95%
CYP2D6 substrate - 0.8951 89.51%
CYP3A4 inhibition - 0.9152 91.52%
CYP2C9 inhibition - 0.9126 91.26%
CYP2C19 inhibition - 0.9391 93.91%
CYP2D6 inhibition - 0.9477 94.77%
CYP1A2 inhibition + 0.5310 53.10%
CYP2C8 inhibition - 0.9820 98.20%
CYP inhibitory promiscuity - 0.9074 90.74%
UGT catelyzed + 0.5362 53.62%
Carcinogenicity (binary) - 0.7735 77.35%
Carcinogenicity (trinary) Non-required 0.6503 65.03%
Eye corrosion - 0.5808 58.08%
Eye irritation + 0.8401 84.01%
Skin irritation - 0.5473 54.73%
Skin corrosion - 0.7480 74.80%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6023 60.23%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation + 0.5467 54.67%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity - 0.7363 73.63%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.4720 47.20%
Acute Oral Toxicity (c) IV 0.6095 60.95%
Estrogen receptor binding - 0.8088 80.88%
Androgen receptor binding - 0.8286 82.86%
Thyroid receptor binding - 0.7894 78.94%
Glucocorticoid receptor binding - 0.6642 66.42%
Aromatase binding - 0.7656 76.56%
PPAR gamma - 0.5745 57.45%
Honey bee toxicity - 0.9672 96.72%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity + 0.9045 90.45%

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 92.15% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.76% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 89.43% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.51% 99.17%
CHEMBL2581 P07339 Cathepsin D 85.13% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.77% 93.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.67% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.16% 97.29%

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 139589404
LOTUS LTS0017114
wikiData Q104915314