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Cumingianoside D

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 2c00d290-00c2-4ed0-b9b5-a78bbb56fe2f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-15-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H64O11/c1-20(2)31(44)25(43)16-21(3)24-10-15-40-19-39(24,40)14-11-27-37(8)13-12-29(49-23(5)42)36(6,7)28(37)17-30(38(27,40)9)51-35-34(47)33(46)32(45)26(50-35)18-48-22(4)41/h21,24-35,43-47H,1,10-19H2,2-9H3/t21-,24-,25+,26+,27+,28-,29+,30+,31+,32+,33-,34+,35-,37+,38-,39+,40+/m0/s1
InChI Key PVMHLUQSCKSBOW-AJQNEZDESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H64O11
Molecular Weight 720.90 g/mol
Exact Mass 720.44486285 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.05
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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CHEBI:65692
(3alpha,7alpha,17alpha,20S,23R,24R)-7-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]-23,24-dihydroxy-13,30-cyclodammar-25-en-3-yl acetate
[(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-15-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
3-O-acetyl-3alpha,7alpha,23,24-tetrahydroxy-14,18-cycloapoeuph-25-enyl 7-O-beta-D-(6'-O-acetyl)glucopyranoside
((2R,3S,4S,5R,6R)-6-(((1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-15-((2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl)-2,6,6,10-tetramethyl-3-pentacyclo(12.3.1.01,14.02,11.05,10)octadecanyl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl acetate
(3alpha,7alpha,17alpha,20S,23R,24R)-7-((6-O-acetyl-beta-D-glucopyranosyl)oxy)-23,24-dihydroxy-13,30-cyclodammar-25-en-3-yl acetate
RefChem:128783
3-O-Acetyl-3a,7a,23,24-tetrahydroxy-14,18-cycloapoeuph-25-enyl 7-O-b-D-(6'-O-acetyl)glucopyranoside
3-O-Acetyl-3I+-,7I+-,23,24-tetrahydroxy-14,18-cycloapoeuph-25-enyl 7-O-I2-D-(6'-O-acetyl)glucopyranoside
CHEMBL510039
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Cumingianoside D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8671 86.71%
Caco-2 - 0.8707 87.07%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7829 78.29%
OATP2B1 inhibitior - 0.8647 86.47%
OATP1B1 inhibitior + 0.7930 79.30%
OATP1B3 inhibitior + 0.9222 92.22%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7350 73.50%
BSEP inhibitior - 0.6285 62.85%
P-glycoprotein inhibitior + 0.7440 74.40%
P-glycoprotein substrate + 0.5314 53.14%
CYP3A4 substrate + 0.7360 73.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.7618 76.18%
CYP2C9 inhibition - 0.5255 52.55%
CYP2C19 inhibition - 0.8052 80.52%
CYP2D6 inhibition - 0.9363 93.63%
CYP1A2 inhibition - 0.7986 79.86%
CYP2C8 inhibition + 0.6216 62.16%
CYP inhibitory promiscuity - 0.9205 92.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7314 73.14%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9108 91.08%
Skin irritation - 0.5230 52.30%
Skin corrosion - 0.9344 93.44%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4396 43.96%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.7481 74.81%
skin sensitisation - 0.8659 86.59%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7673 76.73%
Acute Oral Toxicity (c) III 0.4333 43.33%
Estrogen receptor binding + 0.7053 70.53%
Androgen receptor binding + 0.7369 73.69%
Thyroid receptor binding - 0.6224 62.24%
Glucocorticoid receptor binding + 0.6464 64.64%
Aromatase binding + 0.6986 69.86%
PPAR gamma + 0.7102 71.02%
Honey bee toxicity - 0.6429 64.29%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9930 99.30%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.95% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.68% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.08% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.75% 96.47%
CHEMBL237 P41145 Kappa opioid receptor 94.13% 98.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.55% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 93.09% 95.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 91.75% 98.75%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 91.56% 97.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.58% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.89% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.35% 96.38%
CHEMBL221 P23219 Cyclooxygenase-1 88.68% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.99% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.45% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.42% 94.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.97% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.21% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.19% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.09% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.50% 92.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 85.44% 95.36%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.85% 92.78%
CHEMBL3837 P07711 Cathepsin L 84.67% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.55% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.47% 82.50%
CHEMBL226 P30542 Adenosine A1 receptor 83.61% 95.93%
CHEMBL268 P43235 Cathepsin K 83.27% 96.85%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 83.10% 99.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.01% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 82.98% 91.19%
CHEMBL5028 O14672 ADAM10 82.88% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.33% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.59% 92.62%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.26% 97.21%

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.
Epicharis cumingiana

Cross-Links

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PubChem 10327541
NPASS NPC165405
LOTUS LTS0275737
wikiData Q105193260