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(Z,2S)-2-methyl-4-oxo-6-[(1R,3R,5S,10S,14R,15R,18R)-6,6,10,14,18-pentamethyl-7,13,17-trioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]hept-5-enoic 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 fde02c4e-ec8e-4108-bcea-2046fc9a62be
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (Z,2S)-2-methyl-4-oxo-6-[(1R,3R,5S,10S,14R,15R,18R)-6,6,10,14,18-pentamethyl-7,13,17-trioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]hept-5-enoic acid
SMILES (Canonical) CC(CC(=O)C=C(C)C1CC(=O)C2(C1(C(=O)C=C3C24C(O4)CC5C3(CCC(=O)C5(C)C)C)C)C)C(=O)O
SMILES (Isomeric) C[C@@H](CC(=O)/C=C(/C)\[C@H]1CC(=O)[C@@]2([C@@]1(C(=O)C=C3[C@]24[C@H](O4)C[C@H]5[C@@]3(CCC(=O)C5(C)C)C)C)C)C(=O)O
InChI InChI=1S/C30H38O7/c1-15(10-17(31)11-16(2)25(35)36)18-12-23(34)29(7)28(18,6)22(33)13-20-27(5)9-8-21(32)26(3,4)19(27)14-24-30(20,29)37-24/h10,13,16,18-19,24H,8-9,11-12,14H2,1-7H3,(H,35,36)/b15-10-/t16-,18+,19+,24+,27-,28-,29+,30-/m0/s1
InChI Key IFIKIFMCHAMBFO-NROCJGDKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H38O7
Molecular Weight 510.60 g/mol
Exact Mass 510.26175355 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 4.28
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (Z,2S)-2-methyl-4-oxo-6-[(1R,3R,5S,10S,14R,15R,18R)-6,6,10,14,18-pentamethyl-7,13,17-trioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]hept-5-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9911 99.11%
Caco-2 - 0.7139 71.39%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7502 75.02%
OATP2B1 inhibitior - 0.7188 71.88%
OATP1B1 inhibitior + 0.8337 83.37%
OATP1B3 inhibitior + 0.8595 85.95%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6282 62.82%
BSEP inhibitior + 0.9036 90.36%
P-glycoprotein inhibitior + 0.7244 72.44%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6785 67.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8968 89.68%
CYP3A4 inhibition - 0.7847 78.47%
CYP2C9 inhibition - 0.7220 72.20%
CYP2C19 inhibition - 0.8778 87.78%
CYP2D6 inhibition - 0.9620 96.20%
CYP1A2 inhibition - 0.7108 71.08%
CYP2C8 inhibition + 0.6389 63.89%
CYP inhibitory promiscuity - 0.9313 93.13%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6477 64.77%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9130 91.30%
Skin irritation + 0.4943 49.43%
Skin corrosion - 0.9212 92.12%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4557 45.57%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5773 57.73%
skin sensitisation - 0.7240 72.40%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6138 61.38%
Acute Oral Toxicity (c) III 0.3596 35.96%
Estrogen receptor binding + 0.6869 68.69%
Androgen receptor binding + 0.7631 76.31%
Thyroid receptor binding + 0.7267 72.67%
Glucocorticoid receptor binding + 0.8332 83.32%
Aromatase binding + 0.7749 77.49%
PPAR gamma + 0.6798 67.98%
Honey bee toxicity - 0.7957 79.57%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9963 99.63%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.60% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.48% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.19% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.56% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 91.90% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 88.70% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.25% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.11% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.74% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.74% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.71% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.63% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.03% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.81% 100.00%
CHEMBL5028 O14672 ADAM10 83.69% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.57% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.48% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.77% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.59% 96.95%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.36% 85.11%
CHEMBL340 P08684 Cytochrome P450 3A4 80.12% 91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163064669
LOTUS LTS0022693
wikiData Q105112190