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2-[[3,9-dihydroxy-8-methyl-10-[[1-methyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]methylidene]dodeca-5,7-dienoyl]amino]-3-(1H-indol-3-yl)propanoic acid

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 ae795f2b-cfc1-4af1-8cc4-6c2ce970f9e8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
IUPAC Name 2-[[3,9-dihydroxy-8-methyl-10-[[1-methyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]methylidene]dodeca-5,7-dienoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H49N3O6/c1-4-26(20-27-16-18-30-24(2)15-17-32(30)37(27)39(47)34-14-9-19-41-34)38(46)25(3)10-5-6-11-29(44)22-36(45)43-35(40(48)49)21-28-23-42-33-13-8-7-12-31(28)33/h5-10,12-14,16,18-20,23-24,27,29-30,32,35,37-38,41-42,44,46H,4,11,15,17,21-22H2,1-3H3,(H,43,45)(H,48,49)
InChI Key SXROOCSLGHPGOI-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H49N3O6
Molecular Weight 667.80 g/mol
Exact Mass 667.36213629 g/mol
Topological Polar Surface Area (TPSA) 156.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.30
H-Bond Acceptor 5
H-Bond Donor 6
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3,9-dihydroxy-8-methyl-10-[[1-methyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]methylidene]dodeca-5,7-dienoyl]amino]-3-(1H-indol-3-yl)propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9600 96.00%
Caco-2 - 0.8642 86.42%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5342 53.42%
OATP2B1 inhibitior - 0.5667 56.67%
OATP1B1 inhibitior + 0.8205 82.05%
OATP1B3 inhibitior + 0.9079 90.79%
MATE1 inhibitior - 0.8472 84.72%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.9801 98.01%
P-glycoprotein inhibitior + 0.7622 76.22%
P-glycoprotein substrate + 0.8015 80.15%
CYP3A4 substrate + 0.7228 72.28%
CYP2C9 substrate - 0.5991 59.91%
CYP2D6 substrate - 0.8519 85.19%
CYP3A4 inhibition + 0.6162 61.62%
CYP2C9 inhibition - 0.7139 71.39%
CYP2C19 inhibition - 0.7084 70.84%
CYP2D6 inhibition - 0.8966 89.66%
CYP1A2 inhibition - 0.7647 76.47%
CYP2C8 inhibition + 0.7408 74.08%
CYP inhibitory promiscuity + 0.6297 62.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5647 56.47%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9294 92.94%
Skin irritation - 0.7833 78.33%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6499 64.99%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5415 54.15%
skin sensitisation - 0.8699 86.99%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9489 94.89%
Acute Oral Toxicity (c) III 0.5371 53.71%
Estrogen receptor binding + 0.8099 80.99%
Androgen receptor binding + 0.7116 71.16%
Thyroid receptor binding + 0.5889 58.89%
Glucocorticoid receptor binding + 0.7066 70.66%
Aromatase binding - 0.5163 51.63%
PPAR gamma + 0.7413 74.13%
Honey bee toxicity - 0.6792 67.92%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9696 96.96%

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
CHEMBL2581 P07339 Cathepsin D 99.65% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.71% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.15% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 93.85% 83.82%
CHEMBL240 Q12809 HERG 92.08% 89.76%
CHEMBL2535 P11166 Glucose transporter 91.20% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.39% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.21% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.12% 99.17%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.93% 89.62%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.94% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 86.78% 91.19%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.46% 97.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.29% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.24% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 84.58% 90.17%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.16% 97.31%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.59% 98.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.27% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.80% 94.45%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.70% 89.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.49% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.21% 100.00%

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 74337118
LOTUS LTS0194864
wikiData Q104197757