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acutissimatriterpene E

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 cd66d709-29dc-4779-b069-175e53110f53
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name (3R,4R,5S,8R)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19S)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-4-hydroxy-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one
SMILES (Canonical) CC12CC=C3CC(OCC3(C1CC(C4(C2CCC56C4(C5)CCC6C7C(C8(CC(CO8)(C)OC)OC7=O)O)C)O)C)C9=CC1=C(C=C9)OCO1
SMILES (Isomeric) C[C@]12CC=C3C[C@H](OC[C@@]3([C@@H]1C[C@H]([C@@]4([C@@H]2CC[C@@]56[C@@]4(C5)CC[C@H]6[C@@H]7[C@H]([C@]8(C[C@@](CO8)(C)OC)OC7=O)O)C)O)C)C9=CC1=C(C=C9)OCO1
InChI InChI=1S/C40H52O9/c1-34(44-5)17-40(48-19-34)32(42)31(33(43)49-40)24-9-13-39-18-38(24,39)12-10-28-35(2)11-8-23-15-26(22-6-7-25-27(14-22)47-21-46-25)45-20-36(23,3)29(35)16-30(41)37(28,39)4/h6-8,14,24,26,28-32,41-42H,9-13,15-21H2,1-5H3/t24-,26-,28+,29+,30+,31+,32+,34+,35+,36-,37-,38+,39+,40-/m0/s1
InChI Key MQFUFTKXYPLXSO-ZGMZVVKNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H52O9
Molecular Weight 676.80 g/mol
Exact Mass 676.36113323 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.86
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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CHEMBL501863

2D Structure

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2D Structure of acutissimatriterpene E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9865 98.65%
Caco-2 - 0.8384 83.84%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7739 77.39%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8227 82.27%
OATP1B3 inhibitior + 0.9501 95.01%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9917 99.17%
P-glycoprotein inhibitior + 0.7916 79.16%
P-glycoprotein substrate + 0.6144 61.44%
CYP3A4 substrate + 0.7458 74.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition + 0.5614 56.14%
CYP2C9 inhibition - 0.7512 75.12%
CYP2C19 inhibition - 0.7348 73.48%
CYP2D6 inhibition - 0.8940 89.40%
CYP1A2 inhibition - 0.7220 72.20%
CYP2C8 inhibition + 0.7684 76.84%
CYP inhibitory promiscuity - 0.7856 78.56%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4794 47.94%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9199 91.99%
Skin irritation - 0.7138 71.38%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7159 71.59%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5427 54.27%
skin sensitisation - 0.8563 85.63%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.8347 83.47%
Acute Oral Toxicity (c) I 0.4539 45.39%
Estrogen receptor binding + 0.7983 79.83%
Androgen receptor binding + 0.7919 79.19%
Thyroid receptor binding + 0.5246 52.46%
Glucocorticoid receptor binding + 0.7490 74.90%
Aromatase binding + 0.6450 64.50%
PPAR gamma + 0.6905 69.05%
Honey bee toxicity - 0.6176 61.76%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9893 98.93%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.65% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.82% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.38% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.47% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.26% 100.00%
CHEMBL2581 P07339 Cathepsin D 95.23% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.18% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.82% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.45% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.33% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.99% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.43% 85.14%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.06% 85.30%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.80% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.19% 95.89%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 83.86% 80.96%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.33% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.01% 95.71%
CHEMBL4208 P20618 Proteasome component C5 82.87% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.56% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.46% 96.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.92% 94.80%
CHEMBL340 P08684 Cytochrome P450 3A4 80.81% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.71% 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.
Phyllanthus acutissimus

Cross-Links

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PubChem 24862532
LOTUS LTS0263544
wikiData Q105169973