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10,13-Dimethyl-17-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,2,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-one

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 0c369d85-7260-4a69-ae0f-b38205909436
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 10,13-dimethyl-17-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,2,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42O11/c1-29-9-7-15(31)11-14(29)3-4-16-17-5-6-21(30(17,2)10-8-18(16)29)41-28-26(37)24(35)23(34)20(40-28)13-39-27-25(36)22(33)19(32)12-38-27/h3-6,11,16-28,32-37H,7-10,12-13H2,1-2H3
InChI Key VGUFQDZOTQODIT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O11
Molecular Weight 578.60 g/mol
Exact Mass 578.27271215 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -0.28
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10,13-Dimethyl-17-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,2,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8208 82.08%
Caco-2 - 0.8795 87.95%
Blood Brain Barrier - 0.6792 67.92%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8380 83.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7864 78.64%
OATP1B3 inhibitior + 0.8879 88.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7596 75.96%
BSEP inhibitior - 0.6405 64.05%
P-glycoprotein inhibitior - 0.4526 45.26%
P-glycoprotein substrate - 0.6129 61.29%
CYP3A4 substrate + 0.7425 74.25%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.8863 88.63%
CYP3A4 inhibition - 0.9613 96.13%
CYP2C9 inhibition - 0.9363 93.63%
CYP2C19 inhibition - 0.9293 92.93%
CYP2D6 inhibition - 0.9289 92.89%
CYP1A2 inhibition - 0.9187 91.87%
CYP2C8 inhibition + 0.4911 49.11%
CYP inhibitory promiscuity - 0.9508 95.08%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6156 61.56%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9526 95.26%
Skin irritation + 0.4911 49.11%
Skin corrosion - 0.9417 94.17%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7323 73.23%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6174 61.74%
skin sensitisation - 0.9106 91.06%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9378 93.78%
Acute Oral Toxicity (c) I 0.4839 48.39%
Estrogen receptor binding + 0.7948 79.48%
Androgen receptor binding + 0.6820 68.20%
Thyroid receptor binding - 0.5440 54.40%
Glucocorticoid receptor binding + 0.6514 65.14%
Aromatase binding + 0.6528 65.28%
PPAR gamma + 0.6192 61.92%
Honey bee toxicity - 0.6859 68.59%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9619 96.19%

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 99.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.23% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.17% 97.25%
CHEMBL1871 P10275 Androgen Receptor 95.26% 96.43%
CHEMBL226 P30542 Adenosine A1 receptor 94.13% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.30% 100.00%
CHEMBL2581 P07339 Cathepsin D 93.24% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.17% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.09% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.72% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.94% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.97% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.77% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.74% 94.00%
CHEMBL4208 P20618 Proteasome component C5 84.08% 90.00%
CHEMBL5957 P21589 5'-nucleotidase 83.12% 97.78%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.59% 96.77%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.40% 83.57%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.40% 92.62%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.88% 97.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.75% 96.61%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.50% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.09% 89.00%
CHEMBL5028 O14672 ADAM10 80.74% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.67% 94.33%
CHEMBL4581 P52732 Kinesin-like protein 1 80.37% 93.18%

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 tuberosa

Cross-Links

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PubChem 85270007
LOTUS LTS0268612
wikiData Q105286065