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CID 131845091

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 493ba401-b0f1-4fc9-a5c9-a87f2efe3e55
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one
SMILES (Canonical) CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC(C(C(O6)C)O)O)O)C)C)OC
SMILES (Isomeric) C[C@@H]1C=C(C(=O)[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O)O)C)C)OC
InChI InChI=1S/C34H52O9/c1-18-15-27(39-6)30(37)31(40-18)43-22-9-12-32(4)21(16-22)7-8-23-24(32)10-13-33(5)25(23)11-14-34(33,38)20(3)42-28-17-26(35)29(36)19(2)41-28/h7,15,18-20,22-26,28-29,31,35-36,38H,8-14,16-17H2,1-6H3/t18-,19-,20+,22+,23-,24+,25+,26-,28+,29-,31+,32+,33+,34+/m1/s1
InChI Key CGUNKFNCRCGQRL-OIFJRFLVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H52O9
Molecular Weight 604.80 g/mol
Exact Mass 604.36113323 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.17
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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116782-73-1
(2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,4R,5S,6R)-4,5-Dihydroxy-6-methyloxan-2-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one
2H-Pyran-3(6H)-one, 2-[[(3beta,20S)-20-[(2,6-dideoxy-beta-D-arabino-hexopyranosyl)oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl-, (2R,6R)-
HY-N4251
AKOS040760622
CS-0032539

2D Structure

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2D Structure of CID 131845091

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9540 95.40%
Caco-2 - 0.8360 83.60%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7624 76.24%
OATP2B1 inhibitior - 0.7179 71.79%
OATP1B1 inhibitior + 0.8724 87.24%
OATP1B3 inhibitior + 0.9057 90.57%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.7868 78.68%
P-glycoprotein inhibitior + 0.7352 73.52%
P-glycoprotein substrate + 0.7074 70.74%
CYP3A4 substrate + 0.7353 73.53%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.8854 88.54%
CYP3A4 inhibition - 0.9145 91.45%
CYP2C9 inhibition - 0.9066 90.66%
CYP2C19 inhibition - 0.9046 90.46%
CYP2D6 inhibition - 0.9470 94.70%
CYP1A2 inhibition - 0.8035 80.35%
CYP2C8 inhibition + 0.6176 61.76%
CYP inhibitory promiscuity - 0.9680 96.80%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5234 52.34%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9405 94.05%
Skin irritation + 0.5793 57.93%
Skin corrosion - 0.9283 92.83%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3598 35.98%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5427 54.27%
skin sensitisation - 0.8595 85.95%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.5941 59.41%
Acute Oral Toxicity (c) II 0.3655 36.55%
Estrogen receptor binding + 0.7571 75.71%
Androgen receptor binding + 0.7666 76.66%
Thyroid receptor binding - 0.5351 53.51%
Glucocorticoid receptor binding + 0.7190 71.90%
Aromatase binding + 0.7329 73.29%
PPAR gamma + 0.6157 61.57%
Honey bee toxicity - 0.6852 68.52%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9538 95.38%

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 98.13% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.99% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.31% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.68% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.08% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.96% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.05% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.94% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.63% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.56% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.41% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.31% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.12% 85.14%
CHEMBL1871 P10275 Androgen Receptor 89.03% 96.43%
CHEMBL2581 P07339 Cathepsin D 88.99% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.81% 96.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.47% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.70% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.47% 95.93%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.30% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.05% 94.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.78% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 81.80% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.01% 99.23%

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.
Periploca sepium

Cross-Links

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PubChem 131845091
LOTUS LTS0008466
wikiData Q104958235