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Streptoglyceride D

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 bd00c897-82f1-4ced-b8d1-80a9ca499022
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
IUPAC Name [(1S,4S,7S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-yl] 2-aminobenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H25NO5/c1-2-3-4-5-8-12-22-19-18(11-13-26-22)25-14-21(19,15-27-22)28-20(24)16-9-6-7-10-17(16)23/h2-10,12,18-19H,11,13-15,23H2,1H3/b3-2+,5-4+,12-8+/t18-,19+,21-,22-/m0/s1
InChI Key HPYHHCISGKKBRS-JMQVMKAXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H25NO5
Molecular Weight 383.40 g/mol
Exact Mass 383.17327290 g/mol
Topological Polar Surface Area (TPSA) 80.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.01
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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[(1S,4S,7S,11R)-7-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,6,8-trioxatricyclo[5.3.1.04,11]undecan-4-yl] 2-aminobenzoate
((1S,4S,7S,11R)-7-((1E,3E,5E)-hepta-1,3,5-trienyl)-2,6,8-trioxatricyclo(5.3.1.04,11)undecan-4-yl) 2-aminobenzoate
(1S,4S,7S,11R)-7-((1E,3E,5E)-Hepta-1,3,5-trien-1-yl)-2,6,8-trioxatricyclo(5.3.1.0,)undecan-4-yl 2-aminobenzoic acid
(1S,4S,7S,11R)-7-[(1E,3E,5E)-Hepta-1,3,5-trien-1-yl]-2,6,8-trioxatricyclo[5.3.1.0,]undecan-4-yl 2-aminobenzoic acid
RefChem:185929
SCHEMBL24234773
CHEBI:217244

2D Structure

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2D Structure of Streptoglyceride D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9730 97.30%
Caco-2 + 0.5062 50.62%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6872 68.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8836 88.36%
OATP1B3 inhibitior + 0.9490 94.90%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8138 81.38%
P-glycoprotein inhibitior + 0.6697 66.97%
P-glycoprotein substrate - 0.5935 59.35%
CYP3A4 substrate + 0.6430 64.30%
CYP2C9 substrate - 0.8073 80.73%
CYP2D6 substrate - 0.8440 84.40%
CYP3A4 inhibition - 0.7965 79.65%
CYP2C9 inhibition - 0.8182 81.82%
CYP2C19 inhibition + 0.5639 56.39%
CYP2D6 inhibition - 0.8283 82.83%
CYP1A2 inhibition - 0.5256 52.56%
CYP2C8 inhibition + 0.6403 64.03%
CYP inhibitory promiscuity + 0.5235 52.35%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Danger 0.3961 39.61%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9468 94.68%
Skin irritation - 0.8048 80.48%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis - 0.6297 62.97%
Human Ether-a-go-go-Related Gene inhibition + 0.8187 81.87%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.5053 50.53%
skin sensitisation - 0.7866 78.66%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.6531 65.31%
Acute Oral Toxicity (c) III 0.5767 57.67%
Estrogen receptor binding + 0.9043 90.43%
Androgen receptor binding + 0.6337 63.37%
Thyroid receptor binding + 0.6794 67.94%
Glucocorticoid receptor binding + 0.6575 65.75%
Aromatase binding + 0.7176 71.76%
PPAR gamma + 0.6287 62.87%
Honey bee toxicity - 0.7980 79.80%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9093 90.93%

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 97.52% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.02% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 92.39% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.79% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.08% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.23% 95.56%
CHEMBL5028 O14672 ADAM10 84.81% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.55% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 83.03% 91.19%
CHEMBL2581 P07339 Cathepsin D 81.88% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.24% 95.50%

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 139591182
LOTUS LTS0030590
wikiData Q105032042