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Curculigosaponin C

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 e6b7951a-86e4-454f-a057-8d3f08822f9a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name (6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-18-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H68O13/c1-19(2)21(43)9-8-20(3)29-23(52-35-33(49)30(46)22(44)17-51-35)14-38(6)26-11-10-25-37(4,5)28(54-36-34(50)32(48)31(47)24(16-42)53-36)12-13-40(25)18-41(26,40)27(45)15-39(29,38)7/h19-20,22-36,42,44-50H,8-18H2,1-7H3/t20-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,38+,39-,40-,41+/m1/s1
InChI Key LIYVVIWBARRHGR-WRBTVZINSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H68O13
Molecular Weight 769.00 g/mol
Exact Mass 768.46599222 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.66
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Curculigosaponin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6078 60.78%
Caco-2 - 0.8734 87.34%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6939 69.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8134 81.34%
OATP1B3 inhibitior + 0.8998 89.98%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6117 61.17%
P-glycoprotein inhibitior + 0.7700 77.00%
P-glycoprotein substrate + 0.5276 52.76%
CYP3A4 substrate + 0.7333 73.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition - 0.9251 92.51%
CYP2C9 inhibition - 0.7950 79.50%
CYP2C19 inhibition - 0.8502 85.02%
CYP2D6 inhibition - 0.9519 95.19%
CYP1A2 inhibition - 0.8924 89.24%
CYP2C8 inhibition + 0.6272 62.72%
CYP inhibitory promiscuity - 0.9717 97.17%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6989 69.89%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.6948 69.48%
Skin corrosion - 0.9469 94.69%
Ames mutagenesis - 0.6515 65.15%
Human Ether-a-go-go-Related Gene inhibition + 0.7613 76.13%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.9052 90.52%
skin sensitisation - 0.9134 91.34%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.8727 87.27%
Acute Oral Toxicity (c) I 0.5431 54.31%
Estrogen receptor binding + 0.6511 65.11%
Androgen receptor binding + 0.7498 74.98%
Thyroid receptor binding - 0.5881 58.81%
Glucocorticoid receptor binding + 0.6448 64.48%
Aromatase binding + 0.6385 63.85%
PPAR gamma + 0.7072 70.72%
Honey bee toxicity - 0.6145 61.45%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8557 85.57%

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 98.64% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 98.59% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.32% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.88% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 96.42% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.72% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.36% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 93.60% 91.24%
CHEMBL2581 P07339 Cathepsin D 93.51% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.88% 96.77%
CHEMBL4302 P08183 P-glycoprotein 1 92.29% 92.98%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.71% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.17% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.87% 92.88%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.42% 96.47%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.02% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.90% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 85.46% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.92% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.65% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.10% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.03% 97.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.76% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.60% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.95% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.93% 82.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.64% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 82.59% 92.50%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.31% 96.33%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.02% 95.36%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.96% 96.95%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.23% 92.78%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.64% 98.75%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 80.14% 99.00%

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.
Curculigo orchioides

Cross-Links

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PubChem 101618896
NPASS NPC267631
LOTUS LTS0036494
wikiData Q105152433