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Eupenicisirenin 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 49c1984c-4202-41c0-b2e8-4565b1e5b872
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name (1R,6S,7R)-7-methylbicyclo[4.1.0]hept-2-ene-3,7-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H12O4/c1-10(9(13)14)6-3-2-5(8(11)12)4-7(6)10/h4,6-7H,2-3H2,1H3,(H,11,12)(H,13,14)/t6-,7+,10+/m0/s1
InChI Key KAEHGURFOWYTCN-NYNCVSEMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C10H12O4
Molecular Weight 196.20 g/mol
Exact Mass 196.07355886 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.13
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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CHEMBL3359154

2D Structure

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2D Structure of Eupenicisirenin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9458 94.58%
Caco-2 - 0.5928 59.28%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.6871 68.71%
OATP2B1 inhibitior - 0.8492 84.92%
OATP1B1 inhibitior + 0.9320 93.20%
OATP1B3 inhibitior + 0.9079 90.79%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7841 78.41%
BSEP inhibitior - 0.9332 93.32%
P-glycoprotein inhibitior - 0.9895 98.95%
P-glycoprotein substrate - 0.9490 94.90%
CYP3A4 substrate - 0.5378 53.78%
CYP2C9 substrate - 0.7829 78.29%
CYP2D6 substrate - 0.9180 91.80%
CYP3A4 inhibition - 0.9533 95.33%
CYP2C9 inhibition - 0.8717 87.17%
CYP2C19 inhibition - 0.8639 86.39%
CYP2D6 inhibition - 0.8961 89.61%
CYP1A2 inhibition - 0.6785 67.85%
CYP2C8 inhibition - 0.9111 91.11%
CYP inhibitory promiscuity - 0.9643 96.43%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8238 82.38%
Carcinogenicity (trinary) Non-required 0.6201 62.01%
Eye corrosion - 0.9388 93.88%
Eye irritation - 0.5376 53.76%
Skin irritation - 0.5300 53.00%
Skin corrosion - 0.8335 83.35%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8275 82.75%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.6283 62.83%
skin sensitisation + 0.6166 61.66%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.5178 51.78%
Acute Oral Toxicity (c) III 0.7188 71.88%
Estrogen receptor binding - 0.7717 77.17%
Androgen receptor binding - 0.6685 66.85%
Thyroid receptor binding - 0.7595 75.95%
Glucocorticoid receptor binding - 0.6690 66.90%
Aromatase binding - 0.9129 91.29%
PPAR gamma - 0.8433 84.33%
Honey bee toxicity - 0.9550 95.50%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.9782 97.82%

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 95.92% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.18% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 84.54% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.50% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.97% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.64% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.12% 97.25%

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 118723290
LOTUS LTS0253925
wikiData Q77515577