PlantaeDB Logo
Login Sign-up

[3,4,5-triacetyloxy-6-[6-(3,7-diacetyloxy-9-formyl-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxyoxan-2-yl]methyl acetate

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

Top
Internal ID 8a1682c1-4c3a-4472-a660-3b133ac72f9d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name [3,4,5-triacetyloxy-6-[6-(3,7-diacetyloxy-9-formyl-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC(CC(C=C(C)C)OC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C2CCC3(C2(CCC4(C3C(C=C5C4CCC(C5(C)C)OC(=O)C)OC(=O)C)C=O)C)C
SMILES (Isomeric) CC(CC(C=C(C)C)OC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C2CCC3(C2(CCC4(C3C(C=C5C4CCC(C5(C)C)OC(=O)C)OC(=O)C)C=O)C)C
InChI InChI=1S/C48H70O15/c1-25(2)20-33(62-44-42(61-32(9)55)41(60-31(8)54)40(59-30(7)53)38(63-44)23-56-27(4)50)21-26(3)34-16-17-47(13)43-37(57-28(5)51)22-36-35(48(43,24-49)19-18-46(34,47)12)14-15-39(45(36,10)11)58-29(6)52/h20,22,24,26,33-35,37-44H,14-19,21,23H2,1-13H3
InChI Key VGTDZFBSFHNWKW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C48H70O15
Molecular Weight 887.10 g/mol
Exact Mass 886.47147152 g/mol
Topological Polar Surface Area (TPSA) 193.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 6.70
H-Bond Acceptor 15
H-Bond Donor 0
Rotatable Bonds 14

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [3,4,5-triacetyloxy-6-[6-(3,7-diacetyloxy-9-formyl-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxyoxan-2-yl]methyl acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9861 98.61%
Caco-2 - 0.8528 85.28%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8466 84.66%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.7606 76.06%
OATP1B3 inhibitior + 0.8766 87.66%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9868 98.68%
P-glycoprotein inhibitior + 0.7972 79.72%
P-glycoprotein substrate + 0.6132 61.32%
CYP3A4 substrate + 0.7209 72.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8799 87.99%
CYP3A4 inhibition - 0.8580 85.80%
CYP2C9 inhibition - 0.8186 81.86%
CYP2C19 inhibition - 0.9050 90.50%
CYP2D6 inhibition - 0.9394 93.94%
CYP1A2 inhibition - 0.7920 79.20%
CYP2C8 inhibition + 0.7541 75.41%
CYP inhibitory promiscuity - 0.7792 77.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6320 63.20%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9039 90.39%
Skin irritation - 0.5234 52.34%
Skin corrosion - 0.9410 94.10%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7208 72.08%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8477 84.77%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6580 65.80%
Acute Oral Toxicity (c) III 0.5548 55.48%
Estrogen receptor binding + 0.8046 80.46%
Androgen receptor binding + 0.7474 74.74%
Thyroid receptor binding + 0.5641 56.41%
Glucocorticoid receptor binding + 0.8153 81.53%
Aromatase binding + 0.6822 68.22%
PPAR gamma + 0.7945 79.45%
Honey bee toxicity - 0.6958 69.58%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6255 62.55%
Fish aquatic toxicity + 0.9925 99.25%

Targets

Top

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.04% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.84% 91.11%
CHEMBL2581 P07339 Cathepsin D 88.39% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.25% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.11% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.94% 95.56%
CHEMBL4208 P20618 Proteasome component C5 86.76% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.02% 91.19%
CHEMBL268 P43235 Cathepsin K 85.90% 96.85%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.34% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.21% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.12% 95.89%
CHEMBL5028 O14672 ADAM10 83.80% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.81% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.76% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.57% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.09% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.40% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.39% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 80.33% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 80.04% 92.50%

Plants that contains it

Top
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.
Momordica charantia

Cross-Links

Top
PubChem 162995034
LOTUS LTS0129816
wikiData Q105286042