Micraic acid A

Details

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Internal ID dad8b701-af0b-49f3-9a49-abced8dffcf4
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name 3-(3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid
SMILES (Canonical) CC(=C)C1CCC2C(=CCC3(C2(CCC3=O)C)C)C1(C)CCC(=O)O
SMILES (Isomeric) CC(=C)C1CCC2C(=CCC3(C2(CCC3=O)C)C)C1(C)CCC(=O)O
InChI InChI=1S/C22H32O3/c1-14(2)15-6-7-17-16(20(15,3)11-10-19(24)25)8-12-22(5)18(23)9-13-21(17,22)4/h8,15,17H,1,6-7,9-13H2,2-5H3,(H,24,25)
InChI Key JSVFSMMYZKBYGK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H32O3
Molecular Weight 344.50 g/mol
Exact Mass 344.23514488 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.17
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Micraic acid A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9974 99.74%
Caco-2 + 0.7782 77.82%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8017 80.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8632 86.32%
OATP1B3 inhibitior + 0.8813 88.13%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.5925 59.25%
P-glycoprotein inhibitior - 0.5601 56.01%
P-glycoprotein substrate - 0.7535 75.35%
CYP3A4 substrate + 0.6268 62.68%
CYP2C9 substrate - 0.6106 61.06%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.7667 76.67%
CYP2C9 inhibition - 0.9278 92.78%
CYP2C19 inhibition - 0.9122 91.22%
CYP2D6 inhibition - 0.9641 96.41%
CYP1A2 inhibition - 0.9665 96.65%
CYP2C8 inhibition - 0.5846 58.46%
CYP inhibitory promiscuity - 0.9403 94.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6019 60.19%
Eye corrosion - 0.9947 99.47%
Eye irritation - 0.9151 91.51%
Skin irritation + 0.6706 67.06%
Skin corrosion - 0.9444 94.44%
Ames mutagenesis - 0.7554 75.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4511 45.11%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5446 54.46%
skin sensitisation - 0.6473 64.73%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7895 78.95%
Acute Oral Toxicity (c) III 0.5740 57.40%
Estrogen receptor binding - 0.5697 56.97%
Androgen receptor binding + 0.6580 65.80%
Thyroid receptor binding + 0.7443 74.43%
Glucocorticoid receptor binding + 0.8632 86.32%
Aromatase binding + 0.7355 73.55%
PPAR gamma - 0.6061 60.61%
Honey bee toxicity - 0.9092 90.92%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.8100 81.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.47% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.90% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.64% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 95.31% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 90.07% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.67% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.89% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 84.06% 92.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.49% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.07% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.76% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.20% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.57% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.57% 92.94%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.00% 93.04%

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.
Kadsura coccinea
Schisandra micrantha

Cross-Links

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PubChem 85374899
LOTUS LTS0133477
wikiData Q105134587