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acutissimatriterpene A

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 a247c0f7-bb89-4fa0-8b5d-f4d013642e44
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name (5S,8R)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19R)-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]-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]non-3-en-2-one
SMILES (Canonical) CC12CC=C3CC(OCC3(C1CC(C4(C2CCC56C4(C5)CCC6C7=CC8(CC(CO8)(C)OC)OC7=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]6C7=C[C@]8(C[C@@](CO8)(C)OC)OC7=O)C)O)C)C9=CC1=C(C=C9)OCO1
InChI InChI=1S/C40H50O8/c1-34(43-5)18-40(47-20-34)17-25(33(42)48-40)26-9-13-39-19-38(26,39)12-10-30-35(2)11-8-24-15-28(23-6-7-27-29(14-23)46-22-45-27)44-21-36(24,3)31(35)16-32(41)37(30,39)4/h6-8,14,17,26,28,30-32,41H,9-13,15-16,18-22H2,1-5H3/t26-,28-,30+,31+,32+,34+,35+,36-,37-,38+,39+,40+/m0/s1
InChI Key FMFUJZHVPRHFHL-XYETYAIDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H50O8
Molecular Weight 658.80 g/mol
Exact Mass 658.35056855 g/mol
Topological Polar Surface Area (TPSA) 92.70 Ų
XlogP 6.20
Atomic LogP (AlogP) 6.81
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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CHEMBL442582

2D Structure

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2D Structure of acutissimatriterpene A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9858 98.58%
Caco-2 - 0.8212 82.12%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7837 78.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8332 83.32%
OATP1B3 inhibitior + 0.9583 95.83%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9970 99.70%
P-glycoprotein inhibitior + 0.8133 81.33%
P-glycoprotein substrate + 0.6269 62.69%
CYP3A4 substrate + 0.7313 73.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8512 85.12%
CYP3A4 inhibition + 0.5761 57.61%
CYP2C9 inhibition - 0.7659 76.59%
CYP2C19 inhibition - 0.6856 68.56%
CYP2D6 inhibition - 0.8758 87.58%
CYP1A2 inhibition - 0.7389 73.89%
CYP2C8 inhibition + 0.7691 76.91%
CYP inhibitory promiscuity - 0.7699 76.99%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4823 48.23%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9161 91.61%
Skin irritation - 0.7064 70.64%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.5354 53.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7371 73.71%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5052 50.52%
skin sensitisation - 0.8478 84.78%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.8272 82.72%
Acute Oral Toxicity (c) I 0.4737 47.37%
Estrogen receptor binding + 0.7993 79.93%
Androgen receptor binding + 0.7847 78.47%
Thyroid receptor binding + 0.5655 56.55%
Glucocorticoid receptor binding + 0.7896 78.96%
Aromatase binding + 0.6562 65.62%
PPAR gamma + 0.6880 68.80%
Honey bee toxicity - 0.6412 64.12%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9875 98.75%

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 99.60% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.00% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.09% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.92% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.37% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.71% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.49% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.38% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.60% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.78% 96.77%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.63% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.25% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.46% 92.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.65% 82.69%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.10% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.73% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.65% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.70% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.78% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.26% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.43% 100.00%
CHEMBL5028 O14672 ADAM10 82.03% 97.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.56% 97.28%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.24% 80.96%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.23% 82.38%

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 24862482
LOTUS LTS0215948
wikiData Q104997823