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Saricandin

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 62a4e19a-de44-4f81-a83a-2bd61c6bf105
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [(3S,3'R,4'R,5'R,6'R)-3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,7R,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H54O16/c1-2-3-4-5-6-7-12-17-29(46)18-13-9-14-19-35(50)58-41-40(32(24-45)60-44(42(41)54)36-28(25-56-44)22-30(47)23-31(36)48)59-43-39(53)38(52)37(51)33(57-43)26-55-34(49)21-20-27-15-10-8-11-16-27/h6-17,19-23,29,32-33,37-43,45-48,51-54H,2-5,18,24-26H2,1H3/b7-6+,13-9+,17-12+,19-14+,21-20+/t29-,32+,33-,37+,38-,39+,40+,41-,42+,43-,44-/m0/s1
InChI Key HBUHGNHKDUGKCO-SFMVNPMRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H54O16
Molecular Weight 838.90 g/mol
Exact Mass 838.34118563 g/mol
Topological Polar Surface Area (TPSA) 251.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Saricandin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7499 74.99%
Caco-2 - 0.8798 87.98%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.7672 76.72%
OATP2B1 inhibitior - 0.8564 85.64%
OATP1B1 inhibitior + 0.8053 80.53%
OATP1B3 inhibitior + 0.9380 93.80%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9761 97.61%
P-glycoprotein inhibitior + 0.7183 71.83%
P-glycoprotein substrate + 0.6860 68.60%
CYP3A4 substrate + 0.7346 73.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8716 87.16%
CYP3A4 inhibition - 0.6377 63.77%
CYP2C9 inhibition - 0.8691 86.91%
CYP2C19 inhibition - 0.7457 74.57%
CYP2D6 inhibition - 0.9129 91.29%
CYP1A2 inhibition - 0.7658 76.58%
CYP2C8 inhibition + 0.8558 85.58%
CYP inhibitory promiscuity - 0.8499 84.99%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5470 54.70%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9081 90.81%
Skin irritation - 0.7151 71.51%
Skin corrosion - 0.9349 93.49%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8072 80.72%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6466 64.66%
skin sensitisation - 0.8838 88.38%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.9343 93.43%
Acute Oral Toxicity (c) III 0.5278 52.78%
Estrogen receptor binding + 0.7934 79.34%
Androgen receptor binding + 0.6924 69.24%
Thyroid receptor binding - 0.4909 49.09%
Glucocorticoid receptor binding + 0.5959 59.59%
Aromatase binding - 0.5095 50.95%
PPAR gamma + 0.7340 73.40%
Honey bee toxicity - 0.6777 67.77%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5048 50.48%
Fish aquatic toxicity + 0.9895 98.95%

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 99.92% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.69% 86.33%
CHEMBL2581 P07339 Cathepsin D 98.57% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.35% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.21% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.55% 96.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.47% 94.62%
CHEMBL3401 O75469 Pregnane X receptor 95.21% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.51% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.57% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.24% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.83% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.51% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.38% 94.45%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.32% 83.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.45% 96.47%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.20% 94.08%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.99% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.71% 96.95%
CHEMBL1951 P21397 Monoamine oxidase A 88.51% 91.49%
CHEMBL5255 O00206 Toll-like receptor 4 88.34% 92.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.34% 92.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.19% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.17% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.84% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.49% 97.21%
CHEMBL5028 O14672 ADAM10 82.11% 97.50%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 81.00% 88.00%

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.
There are no matching plants.

Cross-Links

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PubChem 139588880
LOTUS LTS0138274
wikiData Q105025491