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Salannin PP

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 f94db87f-c01b-4f73-9c0d-fe798ad0baa1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H44O11/c1-9-15(2)30(38)44-23-13-22(42-17(4)35)32(5)14-41-27-28(32)33(23,6)21(12-24(36)40-8)34(7)26-16(3)18(10-20(26)43-29(27)34)19-11-25(37)45-31(19)39/h9,11,18,20-23,27-29,31,39H,10,12-14H2,1-8H3/b15-9+/t18-,20-,21-,22-,23+,27-,28+,29-,31?,32-,33+,34-/m1/s1
InChI Key DBVPIKMXISBZQF-CNHSRMBCSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C34H44O11
Molecular Weight 628.70 g/mol
Exact Mass 628.28836222 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.33
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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CHEMBL2288873

2D Structure

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2D Structure of Salannin PP

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9877 98.77%
Caco-2 - 0.7941 79.41%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8224 82.24%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.7682 76.82%
OATP1B3 inhibitior + 0.9118 91.18%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9782 97.82%
P-glycoprotein inhibitior + 0.8213 82.13%
P-glycoprotein substrate + 0.7526 75.26%
CYP3A4 substrate + 0.7275 72.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8941 89.41%
CYP3A4 inhibition - 0.6514 65.14%
CYP2C9 inhibition - 0.8610 86.10%
CYP2C19 inhibition - 0.9168 91.68%
CYP2D6 inhibition - 0.9617 96.17%
CYP1A2 inhibition - 0.9066 90.66%
CYP2C8 inhibition + 0.7160 71.60%
CYP inhibitory promiscuity - 0.7782 77.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.4640 46.40%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9032 90.32%
Skin irritation - 0.5465 54.65%
Skin corrosion - 0.9482 94.82%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4687 46.87%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5198 51.98%
skin sensitisation - 0.8938 89.38%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.5837 58.37%
Acute Oral Toxicity (c) I 0.7329 73.29%
Estrogen receptor binding + 0.8492 84.92%
Androgen receptor binding + 0.7248 72.48%
Thyroid receptor binding + 0.5394 53.94%
Glucocorticoid receptor binding + 0.8357 83.57%
Aromatase binding + 0.7781 77.81%
PPAR gamma + 0.7881 78.81%
Honey bee toxicity - 0.5825 58.25%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9919 99.19%

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 98.27% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.50% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.12% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.91% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.84% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.76% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.64% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 87.31% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.14% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.75% 99.23%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.53% 90.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.12% 94.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.21% 93.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.70% 80.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.56% 87.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.29% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.83% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.74% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.38% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.31% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 82.08% 90.17%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.59% 81.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.43% 85.14%
CHEMBL4208 P20618 Proteasome component C5 81.43% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.86% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.74% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.51% 92.94%
CHEMBL2581 P07339 Cathepsin D 80.16% 98.95%

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.
Azadirachta indica

Cross-Links

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PubChem 76316561
LOTUS LTS0218404
wikiData Q104392605