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[17-Acetyl-14-hydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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 dc21ffa3-626e-4957-8217-0c4aafa329af
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [17-acetyl-14-hydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)OC)O)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)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)OC)O)OC)OC)C)C8(C1(C(CC8)C(=O)C)C)O
InChI InChI=1S/C53H84O20/c1-12-24(2)48(60)70-37-20-33-32(53(61)18-16-31(25(3)55)52(37,53)8)14-13-29-19-30(15-17-51(29,33)7)68-38-21-34(62-9)44(26(4)65-38)71-39-22-35(63-10)45(27(5)66-39)72-50-43(59)47(64-11)46(28(6)67-50)73-49-42(58)41(57)40(56)36(23-54)69-49/h12-13,26-28,30-47,49-50,54,56-59,61H,14-23H2,1-11H3
InChI Key AACVPYUISGWNOU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H84O20
Molecular Weight 1041.20 g/mol
Exact Mass 1040.55559506 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.52
H-Bond Acceptor 20
H-Bond Donor 6
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-Acetyl-14-hydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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 + 0.8203 82.03%
Caco-2 - 0.8673 86.73%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8142 81.42%
OATP2B1 inhibitior - 0.8737 87.37%
OATP1B1 inhibitior + 0.8418 84.18%
OATP1B3 inhibitior + 0.8977 89.77%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6553 65.53%
BSEP inhibitior + 0.9770 97.70%
P-glycoprotein inhibitior + 0.7489 74.89%
P-glycoprotein substrate + 0.7173 71.73%
CYP3A4 substrate + 0.7403 74.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9010 90.10%
CYP3A4 inhibition - 0.8616 86.16%
CYP2C9 inhibition - 0.9127 91.27%
CYP2C19 inhibition - 0.9401 94.01%
CYP2D6 inhibition - 0.9540 95.40%
CYP1A2 inhibition - 0.9162 91.62%
CYP2C8 inhibition + 0.7110 71.10%
CYP inhibitory promiscuity - 0.9614 96.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5884 58.84%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9023 90.23%
Skin irritation + 0.5519 55.19%
Skin corrosion - 0.9405 94.05%
Ames mutagenesis - 0.7054 70.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7726 77.26%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.7792 77.92%
skin sensitisation - 0.9309 93.09%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7547 75.47%
Acute Oral Toxicity (c) I 0.4167 41.67%
Estrogen receptor binding + 0.8407 84.07%
Androgen receptor binding + 0.7432 74.32%
Thyroid receptor binding + 0.6246 62.46%
Glucocorticoid receptor binding + 0.8172 81.72%
Aromatase binding + 0.7182 71.82%
PPAR gamma + 0.8481 84.81%
Honey bee toxicity - 0.6136 61.36%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.9263 92.63%

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 99.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.90% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.47% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.89% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 90.95% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 90.93% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.49% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.32% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.42% 95.89%
CHEMBL2581 P07339 Cathepsin D 88.04% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.01% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.96% 92.94%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.16% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.17% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.55% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 82.03% 91.19%
CHEMBL5028 O14672 ADAM10 81.89% 97.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.85% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.40% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 80.61% 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 73315150
LOTUS LTS0048047
wikiData Q104907831