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[17-Acetyl-3-[5-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-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 e25a6067-cd88-4f26-8259-d22eb2ed2221
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [17-acetyl-3-[5-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-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)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)O)OC)OC)OC)C)C8(C1(C(CC8)C(=O)C)C)O
SMILES (Isomeric) CC=C(C)C(=O)OC1CC2C(CC=C3C2(CCC(C3)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)O)OC)OC)OC)C)C8(C1(C(CC8)C(=O)C)C)O
InChI InChI=1S/C53H84O17/c1-13-26(2)50(57)67-41-21-36-35(53(58)19-17-34(27(3)54)52(41,53)9)15-14-32-20-33(16-18-51(32,36)8)66-43-23-38(59-10)48(29(5)63-43)69-45-25-40(61-12)49(31(7)65-45)70-44-24-39(60-11)47(30(6)64-44)68-42-22-37(55)46(56)28(4)62-42/h13-14,28-31,33-49,55-56,58H,15-25H2,1-12H3
InChI Key STYXDAUMGNQYJZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H84O17
Molecular Weight 993.20 g/mol
Exact Mass 992.57085121 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.60
H-Bond Acceptor 17
H-Bond Donor 3
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-Acetyl-3-[5-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-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 + 0.9438 94.38%
Caco-2 - 0.8663 86.63%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7900 79.00%
OATP2B1 inhibitior - 0.8726 87.26%
OATP1B1 inhibitior + 0.8618 86.18%
OATP1B3 inhibitior + 0.9111 91.11%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6874 68.74%
BSEP inhibitior + 0.9845 98.45%
P-glycoprotein inhibitior + 0.7532 75.32%
P-glycoprotein substrate + 0.7443 74.43%
CYP3A4 substrate + 0.7314 73.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9028 90.28%
CYP3A4 inhibition - 0.8475 84.75%
CYP2C9 inhibition - 0.8992 89.92%
CYP2C19 inhibition - 0.9149 91.49%
CYP2D6 inhibition - 0.9533 95.33%
CYP1A2 inhibition - 0.8122 81.22%
CYP2C8 inhibition + 0.5669 56.69%
CYP inhibitory promiscuity - 0.9785 97.85%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5114 51.14%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9045 90.45%
Skin irritation + 0.5778 57.78%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis - 0.6854 68.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7633 76.33%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6301 63.01%
skin sensitisation - 0.8719 87.19%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6724 67.24%
Acute Oral Toxicity (c) I 0.3498 34.98%
Estrogen receptor binding + 0.8519 85.19%
Androgen receptor binding + 0.7495 74.95%
Thyroid receptor binding + 0.6027 60.27%
Glucocorticoid receptor binding + 0.8195 81.95%
Aromatase binding + 0.7340 73.40%
PPAR gamma + 0.8430 84.30%
Honey bee toxicity - 0.6586 65.86%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5645 56.45%
Fish aquatic toxicity + 0.9671 96.71%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.25% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.12% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.10% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.84% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.75% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.57% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.44% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.72% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.48% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.99% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.47% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.35% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.48% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.77% 95.89%
CHEMBL2581 P07339 Cathepsin D 83.83% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.40% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.53% 99.23%
CHEMBL5028 O14672 ADAM10 82.41% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.17% 89.50%
CHEMBL1937 Q92769 Histone deacetylase 2 80.96% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 80.90% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 80.52% 92.50%

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
Polyspora chrysandra

Cross-Links

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PubChem 162850395
LOTUS LTS0262112
wikiData Q104400434