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Acetyltanghinin

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 a802d232-10bc-4682-92ce-cc5e4eb6b290
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name [(2S,3S,4R,5S,6R)-5-acetyloxy-6-[[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-18-hydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C46C(O6)CC3C2)O)C7=CC(=O)OC7)C)C)OC(=O)C)OC)OC(=O)C
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@]46[C@@H](O6)C[C@@H]3C2)O)C7=CC(=O)OC7)C)C)OC(=O)C)OC)OC(=O)C
InChI InChI=1S/C34H48O11/c1-17-27(42-18(2)35)28(39-6)29(43-19(3)36)30(41-17)44-22-7-10-31(4)21(14-22)15-25-34(45-25)24(31)9-11-32(5)23(8-12-33(32,34)38)20-13-26(37)40-16-20/h13,17,21-25,27-30,38H,7-12,14-16H2,1-6H3/t17-,21-,22-,23+,24+,25-,27-,28+,29-,30-,31-,32+,33+,34+/m0/s1
InChI Key MSVNFIDZTSECPU-RTZMMQLXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H48O11
Molecular Weight 632.70 g/mol
Exact Mass 632.31966234 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.38
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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Acetyl-tanghinin
Tanghinin, acetyl-
4988-26-5
BRN 0075120

2D Structure

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2D Structure of Acetyltanghinin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9790 97.90%
Caco-2 - 0.8336 83.36%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7946 79.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8719 87.19%
OATP1B3 inhibitior + 0.9547 95.47%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8364 83.64%
BSEP inhibitior + 0.9309 93.09%
P-glycoprotein inhibitior + 0.7887 78.87%
P-glycoprotein substrate + 0.7190 71.90%
CYP3A4 substrate + 0.7347 73.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8981 89.81%
CYP3A4 inhibition - 0.6796 67.96%
CYP2C9 inhibition - 0.7714 77.14%
CYP2C19 inhibition - 0.8708 87.08%
CYP2D6 inhibition - 0.9428 94.28%
CYP1A2 inhibition - 0.8460 84.60%
CYP2C8 inhibition + 0.4758 47.58%
CYP inhibitory promiscuity - 0.9418 94.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5604 56.04%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9184 91.84%
Skin irritation - 0.5970 59.70%
Skin corrosion - 0.9293 92.93%
Ames mutagenesis - 0.5924 59.24%
Human Ether-a-go-go-Related Gene inhibition - 0.4189 41.89%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5162 51.62%
skin sensitisation - 0.8827 88.27%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.4874 48.74%
Acute Oral Toxicity (c) I 0.6791 67.91%
Estrogen receptor binding + 0.7360 73.60%
Androgen receptor binding + 0.7598 75.98%
Thyroid receptor binding - 0.5739 57.39%
Glucocorticoid receptor binding + 0.7472 74.72%
Aromatase binding + 0.7228 72.28%
PPAR gamma + 0.7237 72.37%
Honey bee toxicity - 0.6721 67.21%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9715 97.15%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.74% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.61% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.83% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.32% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.21% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.02% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.57% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.63% 94.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 90.33% 81.11%
CHEMBL2581 P07339 Cathepsin D 90.22% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.60% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.51% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.15% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 87.15% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.47% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.32% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.62% 99.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.39% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.32% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 84.27% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.14% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.62% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 83.04% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.17% 92.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.22% 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.
Cerbera odollam

Cross-Links

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PubChem 56841040
LOTUS LTS0155831
wikiData Q76728969