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enanderinanin J

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 3e4f94fe-42f8-4fdd-b2f8-9e67c6be246d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1R,1'R,2S,2'R,3S,4'S,5R,6S,6'R,7'S,8R,8'R,9R,11S,13R,13'S,14S,14'S,15R,15'S,17'S)-3-acetyloxy-6',7',13,14-tetrahydroxy-9',9',16,16-tetramethyl-7-oxospiro[10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecane-6,21'-3,5,22-trioxaheptacyclo[12.9.0.01,6.02,17.04,13.08,13.018,23]tricos-18(23)-ene]-15'-yl] acetate
SMILES (Canonical) CC(=O)OC1CC2C3C4(C1C56CCCC(C5C(C4(OC6O3)O)O)(C)C)C7=C2CCC8(O7)C9CC(C1C23CCCC(C2C(C2(C1(C9OC3O2)C8=O)O)O)(C)C)OC(=O)C
SMILES (Isomeric) CC(=O)O[C@H]1C[C@@H]2[C@@H]3[C@]4([C@@H]1[C@]56CCCC([C@H]5[C@@H]([C@@]4(O[C@@H]6O3)O)O)(C)C)C7=C2CC[C@]8(O7)[C@@H]9C[C@@H]([C@H]1[C@@]23CCCC([C@H]2[C@@H]([C@]2([C@]1([C@@H]9O[C@H]3O2)C8=O)O)O)(C)C)OC(=O)C
InChI InChI=1S/C44H56O14/c1-17(45)52-22-15-20-19-9-14-40(56-31(19)41-24(22)38-12-7-10-36(3,4)26(38)28(47)43(41,50)57-34(38)54-30(20)41)21-16-23(53-18(2)46)25-39-13-8-11-37(5,6)27(39)29(48)44(51)42(25,33(40)49)32(21)55-35(39)58-44/h20-30,32,34-35,47-48,50-51H,7-16H2,1-6H3/t20-,21+,22-,23-,24-,25-,26+,27+,28-,29-,30+,32+,34-,35-,38+,39-,40-,41+,42+,43-,44-/m0/s1
InChI Key WSLVTMUJVXHIIJ-AANANRQESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H56O14
Molecular Weight 808.90 g/mol
Exact Mass 808.36700646 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.76
H-Bond Acceptor 14
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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CHEMBL2368527

2D Structure

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2D Structure of enanderinanin J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9241 92.41%
Caco-2 - 0.8613 86.13%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8280 82.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8237 82.37%
OATP1B3 inhibitior + 0.8795 87.95%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9110 91.10%
P-glycoprotein inhibitior + 0.7567 75.67%
P-glycoprotein substrate - 0.5292 52.92%
CYP3A4 substrate + 0.7308 73.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8594 85.94%
CYP3A4 inhibition - 0.8738 87.38%
CYP2C9 inhibition - 0.8173 81.73%
CYP2C19 inhibition - 0.8827 88.27%
CYP2D6 inhibition - 0.9437 94.37%
CYP1A2 inhibition - 0.6191 61.91%
CYP2C8 inhibition + 0.6048 60.48%
CYP inhibitory promiscuity - 0.9484 94.84%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5371 53.71%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9068 90.68%
Skin irritation + 0.5342 53.42%
Skin corrosion - 0.9130 91.30%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5575 55.75%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.5200 52.00%
skin sensitisation - 0.8160 81.60%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6144 61.44%
Acute Oral Toxicity (c) IV 0.3965 39.65%
Estrogen receptor binding + 0.7323 73.23%
Androgen receptor binding + 0.7734 77.34%
Thyroid receptor binding - 0.5187 51.87%
Glucocorticoid receptor binding + 0.6998 69.98%
Aromatase binding + 0.6443 64.43%
PPAR gamma + 0.7270 72.70%
Honey bee toxicity - 0.6726 67.26%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9914 99.14%

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 98.44% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.61% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.43% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.28% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.28% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.49% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 92.22% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 88.63% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.68% 97.25%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.63% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.25% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.12% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.08% 97.28%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.36% 94.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.98% 82.50%
CHEMBL3401 O75469 Pregnane X receptor 82.73% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.38% 89.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 82.33% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.20% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.16% 92.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.73% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.30% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.08% 93.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.13% 95.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.09% 90.08%

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.
Isodon enanderianus
Isodon xerophilus

Cross-Links

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PubChem 73346849
LOTUS LTS0068947
wikiData Q105311946