1,2-Secodihydromicromelin

Details

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Internal ID c990e44f-0ee8-4bf2-8c6c-4688ca7aa2d4
Taxonomy Phenylpropanoids and polyketides > Phenylpropanoic acids
IUPAC Name 3-[2-hydroxy-4-methoxy-5-(5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl)phenyl]propanoic acid
SMILES (Canonical) CC12C(O1)C(OC2=O)C3=C(C=C(C(=C3)CCC(=O)O)O)OC
SMILES (Isomeric) CC12C(O1)C(OC2=O)C3=C(C=C(C(=C3)CCC(=O)O)O)OC
InChI InChI=1S/C15H16O7/c1-15-13(22-15)12(21-14(15)19)8-5-7(3-4-11(17)18)9(16)6-10(8)20-2/h5-6,12-13,16H,3-4H2,1-2H3,(H,17,18)
InChI Key VOUNZKWBSKODQS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H16O7
Molecular Weight 308.28 g/mol
Exact Mass 308.08960285 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.17
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,2-Secodihydromicromelin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8669 86.69%
Caco-2 - 0.5373 53.73%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.8395 83.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8800 88.00%
OATP1B3 inhibitior + 0.8668 86.68%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8541 85.41%
P-glycoprotein inhibitior - 0.9004 90.04%
P-glycoprotein substrate - 0.8069 80.69%
CYP3A4 substrate + 0.6118 61.18%
CYP2C9 substrate - 0.6070 60.70%
CYP2D6 substrate - 0.8105 81.05%
CYP3A4 inhibition - 0.7012 70.12%
CYP2C9 inhibition - 0.7022 70.22%
CYP2C19 inhibition - 0.7843 78.43%
CYP2D6 inhibition - 0.8783 87.83%
CYP1A2 inhibition - 0.8763 87.63%
CYP2C8 inhibition + 0.4827 48.27%
CYP inhibitory promiscuity - 0.8505 85.05%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4287 42.87%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.8561 85.61%
Skin irritation - 0.7671 76.71%
Skin corrosion - 0.9067 90.67%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5442 54.42%
Micronuclear - 0.5282 52.82%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8635 86.35%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6313 63.13%
Acute Oral Toxicity (c) I 0.3606 36.06%
Estrogen receptor binding + 0.7235 72.35%
Androgen receptor binding - 0.5155 51.55%
Thyroid receptor binding - 0.5117 51.17%
Glucocorticoid receptor binding + 0.7743 77.43%
Aromatase binding - 0.4921 49.21%
PPAR gamma + 0.5843 58.43%
Honey bee toxicity - 0.8583 85.83%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.7171 71.71%

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 99.29% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.39% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.21% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.11% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.77% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.65% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 89.79% 90.20%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.46% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.55% 92.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.28% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.15% 99.23%
CHEMBL230 P35354 Cyclooxygenase-2 85.00% 89.63%
CHEMBL340 P08684 Cytochrome P450 3A4 82.15% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.38% 91.07%
CHEMBL1937 Q92769 Histone deacetylase 2 80.80% 94.75%

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.
Micromelum minutum

Cross-Links

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PubChem 101673730
LOTUS LTS0033365
wikiData Q105290446