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[5-Hydroxy-6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-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 a5da670b-100f-4e76-b968-d122032a8d2a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [5-hydroxy-6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H74O16/c1-10-22(2)41(52)61-39-25(5)58-43(37(51)40(39)55-9)62-38-24(4)56-33(20-31(38)54-8)59-27-13-16-44(6)26(19-27)11-12-30-29(44)14-17-45(7)28(15-18-46(30,45)53)23(3)57-42-36(50)35(49)34(48)32(21-47)60-42/h10-11,23-25,27-40,42-43,47-51,53H,12-21H2,1-9H3
InChI Key FHZHKEJAKJRSML-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H74O16
Molecular Weight 883.10 g/mol
Exact Mass 882.49768627 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.80
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-Hydroxy-6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-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 + 0.8423 84.23%
Caco-2 - 0.8753 87.53%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7917 79.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8454 84.54%
OATP1B3 inhibitior + 0.8463 84.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9409 94.09%
P-glycoprotein inhibitior + 0.7540 75.40%
P-glycoprotein substrate + 0.7397 73.97%
CYP3A4 substrate + 0.7463 74.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8867 88.67%
CYP3A4 inhibition - 0.9369 93.69%
CYP2C9 inhibition - 0.9196 91.96%
CYP2C19 inhibition - 0.9346 93.46%
CYP2D6 inhibition - 0.9468 94.68%
CYP1A2 inhibition - 0.9146 91.46%
CYP2C8 inhibition + 0.7048 70.48%
CYP inhibitory promiscuity - 0.9496 94.96%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6181 61.81%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9082 90.82%
Skin irritation + 0.5349 53.49%
Skin corrosion - 0.9445 94.45%
Ames mutagenesis - 0.7554 75.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7528 75.28%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.7223 72.23%
skin sensitisation - 0.9208 92.08%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8318 83.18%
Acute Oral Toxicity (c) I 0.4045 40.45%
Estrogen receptor binding + 0.8113 81.13%
Androgen receptor binding + 0.7458 74.58%
Thyroid receptor binding + 0.5288 52.88%
Glucocorticoid receptor binding + 0.7583 75.83%
Aromatase binding + 0.6557 65.57%
PPAR gamma + 0.8178 81.78%
Honey bee toxicity - 0.5988 59.88%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.8970 89.70%

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 99.42% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.99% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.74% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.80% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.58% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.47% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.20% 100.00%
CHEMBL2581 P07339 Cathepsin D 93.03% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.26% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.25% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.72% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.46% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 85.78% 94.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.49% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 84.87% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.09% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.87% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.85% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.52% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.35% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.32% 94.00%
CHEMBL5028 O14672 ADAM10 81.78% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.57% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.12% 97.14%

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 162891078
LOTUS LTS0250796
wikiData Q104995538