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1-[8,12,14-trihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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 7677e0be-1072-41fb-95b0-07e64b63ae5e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[8,12,14-trihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4(CC=C3C2)O)O)C(=O)C)C)O)C)O)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4(CC=C3C2)O)O)C(=O)C)C)O)C)O)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)O
InChI InChI=1S/C52H84O22/c1-22(54)29-11-14-52(63)50(29,7)36(58)20-35-49(6)12-10-28(15-27(49)9-13-51(35,52)62)69-37-16-30(55)44(23(2)65-37)71-38-17-31(56)45(24(3)66-38)72-39-18-32(57)46(25(4)67-39)73-40-19-33(64-8)47(26(5)68-40)74-48-43(61)42(60)41(59)34(21-53)70-48/h9,23-26,28-48,53,55-63H,10-21H2,1-8H3
InChI Key CSDAMYOEISTKRG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H84O22
Molecular Weight 1061.20 g/mol
Exact Mass 1060.54542430 g/mol
Topological Polar Surface Area (TPSA) 321.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -0.28
H-Bond Acceptor 22
H-Bond Donor 10
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[8,12,14-trihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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 - 0.8733 87.33%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7917 79.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8463 84.63%
OATP1B3 inhibitior + 0.8463 84.63%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9001 90.01%
P-glycoprotein inhibitior + 0.7440 74.40%
P-glycoprotein substrate + 0.6919 69.19%
CYP3A4 substrate + 0.7298 72.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8733 87.33%
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 + 0.5856 58.56%
CYP inhibitory promiscuity - 0.9496 94.96%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6181 61.81%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9033 90.33%
Skin irritation + 0.5349 53.49%
Skin corrosion - 0.9445 94.45%
Ames mutagenesis - 0.6424 64.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8151 81.51%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.7098 70.98%
skin sensitisation - 0.9208 92.08%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8401 84.01%
Acute Oral Toxicity (c) I 0.4045 40.45%
Estrogen receptor binding + 0.8504 85.04%
Androgen receptor binding + 0.7566 75.66%
Thyroid receptor binding + 0.5886 58.86%
Glucocorticoid receptor binding + 0.7754 77.54%
Aromatase binding + 0.7058 70.58%
PPAR gamma + 0.8358 83.58%
Honey bee toxicity - 0.6394 63.94%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5755 57.55%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.88% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.38% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.33% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.03% 89.00%
CHEMBL2581 P07339 Cathepsin D 90.74% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.62% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.33% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.96% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.97% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.01% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 84.97% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.86% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.79% 95.93%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.24% 94.33%
CHEMBL5028 O14672 ADAM10 82.12% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.10% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.98% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.82% 96.00%

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.
Asclepias incarnata

Cross-Links

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PubChem 162987947
LOTUS LTS0150244
wikiData Q104969079