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[6-[(17-acetyl-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-5-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate

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 c234be09-c62e-47db-9b97-b61753266397
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides > Oligosaccharide sulfates
IUPAC Name [6-[(17-acetyl-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-5-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H86O33S3/c1-21(54)23-11-15-53(7)25-9-10-30-50(3,4)31(13-14-51(30,5)24(25)12-16-52(23,53)6)81-48-43(35(59)29(18-75-48)86-89(70,71)72)85-49-44(84-45-36(60)32(56)26(55)17-74-45)37(61)40(22(2)78-49)82-47-39(63)42(34(58)28(80-47)20-77-88(67,68)69)83-46-38(62)41(73-8)33(57)27(79-46)19-76-87(64,65)66/h9,22-24,26-49,55-63H,10-20H2,1-8H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)
InChI Key KVXZMJLMKFIOSS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H86O33S3
Molecular Weight 1347.40 g/mol
Exact Mass 1346.4213487 g/mol
Topological Polar Surface Area (TPSA) 517.00 Ų
XlogP -3.90
Atomic LogP (AlogP) -2.90
H-Bond Acceptor 30
H-Bond Donor 12
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[(17-acetyl-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-5-[5-[4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8666 86.66%
Caco-2 - 0.8620 86.20%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5609 56.09%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7961 79.61%
OATP1B3 inhibitior + 0.9200 92.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9547 95.47%
P-glycoprotein inhibitior + 0.7448 74.48%
P-glycoprotein substrate + 0.6956 69.56%
CYP3A4 substrate + 0.7475 74.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8590 85.90%
CYP3A4 inhibition - 0.8457 84.57%
CYP2C9 inhibition - 0.7489 74.89%
CYP2C19 inhibition - 0.7219 72.19%
CYP2D6 inhibition - 0.8695 86.95%
CYP1A2 inhibition - 0.7525 75.25%
CYP2C8 inhibition + 0.7736 77.36%
CYP inhibitory promiscuity - 0.9074 90.74%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.5629 56.29%
Eye corrosion - 0.9798 97.98%
Eye irritation - 0.8976 89.76%
Skin irritation - 0.7561 75.61%
Skin corrosion - 0.9107 91.07%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7031 70.31%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8447 84.47%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8786 87.86%
Acute Oral Toxicity (c) III 0.5750 57.50%
Estrogen receptor binding + 0.7493 74.93%
Androgen receptor binding + 0.7416 74.16%
Thyroid receptor binding + 0.6355 63.55%
Glucocorticoid receptor binding + 0.7603 76.03%
Aromatase binding + 0.6261 62.61%
PPAR gamma + 0.8083 80.83%
Honey bee toxicity - 0.6367 63.67%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5445 54.45%
Fish aquatic toxicity + 0.9881 98.81%

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 98.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.16% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.46% 97.36%
CHEMBL2581 P07339 Cathepsin D 91.95% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.30% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.36% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.48% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 88.20% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.78% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 87.34% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.09% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.89% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.20% 96.77%
CHEMBL1871 P10275 Androgen Receptor 85.17% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.79% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.76% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 83.71% 91.19%
CHEMBL5028 O14672 ADAM10 83.12% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.08% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.65% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.32% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.61% 86.92%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73820782
LOTUS LTS0138295
wikiData Q105146800