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[(4S,5S,6R,9R,10R,12R,14R)-7-(acetyloxymethyl)-4,5-dihydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[(2-aminobenzoyl)amino]benzoate

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 0875ccbd-287f-435f-9e56-99a7338c304c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
IUPAC Name [(4S,5S,6R,9R,10R,12R,14R)-7-(acetyloxymethyl)-4,5-dihydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[(2-aminobenzoyl)amino]benzoate
SMILES (Canonical) CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)OC(=O)C5=CC=CC=C5NC(=O)C6=CC=CC=C6N)COC(=O)C
SMILES (Isomeric) C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@H]3C=C([C@H]([C@@]4(C1(C3=O)C=C([C@@H]4O)C)O)OC(=O)C5=CC=CC=C5NC(=O)C6=CC=CC=C6N)COC(=O)C
InChI InChI=1S/C36H40N2O8/c1-18-16-35-19(2)14-25-28(34(25,4)5)24(30(35)41)15-21(17-45-20(3)39)31(36(35,44)29(18)40)46-33(43)23-11-7-9-13-27(23)38-32(42)22-10-6-8-12-26(22)37/h6-13,15-16,19,24-25,28-29,31,40,44H,14,17,37H2,1-5H3,(H,38,42)/t19-,24-,25-,28+,29+,31-,35?,36+/m1/s1
InChI Key LVSXYLAGPCBUBE-CWAHFJEMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H40N2O8
Molecular Weight 628.70 g/mol
Exact Mass 628.27846624 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.09
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(4S,5S,6R,9R,10R,12R,14R)-7-(acetyloxymethyl)-4,5-dihydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[(2-aminobenzoyl)amino]benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8233 82.33%
Caco-2 - 0.8424 84.24%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5276 52.76%
OATP2B1 inhibitior + 0.5680 56.80%
OATP1B1 inhibitior + 0.8295 82.95%
OATP1B3 inhibitior + 0.9295 92.95%
MATE1 inhibitior - 0.8500 85.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9894 98.94%
P-glycoprotein inhibitior + 0.8283 82.83%
P-glycoprotein substrate + 0.8298 82.98%
CYP3A4 substrate + 0.7193 71.93%
CYP2C9 substrate - 0.8030 80.30%
CYP2D6 substrate - 0.8482 84.82%
CYP3A4 inhibition - 0.8394 83.94%
CYP2C9 inhibition - 0.6469 64.69%
CYP2C19 inhibition - 0.6258 62.58%
CYP2D6 inhibition - 0.8677 86.77%
CYP1A2 inhibition - 0.6439 64.39%
CYP2C8 inhibition + 0.7495 74.95%
CYP inhibitory promiscuity + 0.5987 59.87%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6008 60.08%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9246 92.46%
Skin irritation - 0.7785 77.85%
Skin corrosion - 0.9310 93.10%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6573 65.73%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5938 59.38%
skin sensitisation - 0.8463 84.63%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.8116 81.16%
Acute Oral Toxicity (c) III 0.5727 57.27%
Estrogen receptor binding + 0.8199 81.99%
Androgen receptor binding + 0.7759 77.59%
Thyroid receptor binding + 0.6620 66.20%
Glucocorticoid receptor binding + 0.8183 81.83%
Aromatase binding + 0.6831 68.31%
PPAR gamma + 0.7725 77.25%
Honey bee toxicity - 0.6340 63.40%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6300 63.00%
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
CHEMBL1914 P06276 Butyrylcholinesterase 99.64% 95.00%
CHEMBL221 P23219 Cyclooxygenase-1 99.38% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 99.30% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.18% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.75% 83.82%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.73% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.18% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.81% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.13% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.06% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.76% 86.33%
CHEMBL2581 P07339 Cathepsin D 87.56% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.21% 85.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.91% 89.34%
CHEMBL340 P08684 Cytochrome P450 3A4 86.87% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.55% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.38% 91.07%
CHEMBL5028 O14672 ADAM10 85.36% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.80% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.49% 96.47%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.81% 81.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.66% 94.45%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.88% 94.42%

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.
Euphorbia leuconeura
Euphorbia milii

Cross-Links

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PubChem 102403457
LOTUS LTS0216730
wikiData Q105158039