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[17-Acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate

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 85378f2f-f6e1-42ee-95e7-3192cc9135cd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1CC2C(CC=C3C2(CCC(C3)OC4CC(C(C(O4)C)OC5C(C(C(C(O5)C)OC6C(C(C(C(O6)C)O)OC)O)OC)O)OC)C)C7(C1(C(CC7)C(=O)C)C)O
SMILES (Isomeric) CC=C(C)C(=O)OC1CC2C(CC=C3C2(CCC(C3)OC4CC(C(C(O4)C)OC5C(C(C(C(O5)C)OC6C(C(C(C(O6)C)O)OC)O)OC)O)OC)C)C7(C1(C(CC7)C(=O)C)C)O
InChI InChI=1S/C47H74O16/c1-12-22(2)42(52)61-33-20-31-30(47(53)18-16-29(23(3)48)46(33,47)8)14-13-27-19-28(15-17-45(27,31)7)60-34-21-32(54-9)38(25(5)57-34)62-44-37(51)41(56-11)39(26(6)59-44)63-43-36(50)40(55-10)35(49)24(4)58-43/h12-13,24-26,28-41,43-44,49-51,53H,14-21H2,1-11H3
InChI Key IVOBFNBQGTWZLG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O16
Molecular Weight 895.10 g/mol
Exact Mass 894.49768627 g/mol
Topological Polar Surface Area (TPSA) 207.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.67
H-Bond Acceptor 16
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-Acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9426 94.26%
Caco-2 - 0.8722 87.22%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7305 73.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8635 86.35%
OATP1B3 inhibitior + 0.9218 92.18%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6374 63.74%
BSEP inhibitior + 0.9831 98.31%
P-glycoprotein inhibitior + 0.7558 75.58%
P-glycoprotein substrate + 0.7394 73.94%
CYP3A4 substrate + 0.7386 73.86%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.9048 90.48%
CYP3A4 inhibition - 0.8515 85.15%
CYP2C9 inhibition - 0.9153 91.53%
CYP2C19 inhibition - 0.9382 93.82%
CYP2D6 inhibition - 0.9466 94.66%
CYP1A2 inhibition - 0.8666 86.66%
CYP2C8 inhibition + 0.6755 67.55%
CYP inhibitory promiscuity - 0.9532 95.32%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5261 52.61%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9089 90.89%
Skin irritation + 0.5649 56.49%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis - 0.6954 69.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7696 76.96%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.6676 66.76%
skin sensitisation - 0.8778 87.78%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6225 62.25%
Acute Oral Toxicity (c) I 0.3844 38.44%
Estrogen receptor binding + 0.8411 84.11%
Androgen receptor binding + 0.7331 73.31%
Thyroid receptor binding + 0.5544 55.44%
Glucocorticoid receptor binding + 0.8127 81.27%
Aromatase binding + 0.6911 69.11%
PPAR gamma + 0.8176 81.76%
Honey bee toxicity - 0.6268 62.68%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5845 58.45%
Fish aquatic toxicity + 0.9550 95.50%

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 98.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.11% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.20% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.46% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.41% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.34% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.14% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 88.32% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.46% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.76% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 85.12% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.57% 94.45%
CHEMBL2581 P07339 Cathepsin D 84.47% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.43% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.17% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 82.91% 95.93%
CHEMBL5028 O14672 ADAM10 82.33% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.15% 99.23%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.20% 98.99%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.13% 97.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.10% 94.62%

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.
Hoodia gordonii

Cross-Links

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PubChem 73314964
LOTUS LTS0217777
wikiData Q105121165