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2-[6-[1-[3-(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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 4a6f7bcc-a266-4128-a924-5b7d2f6082aa
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[6-[1-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H68O15/c1-19-30(43)36(50-7)34(47)38(52-19)54-23-10-13-39(4)22(16-23)8-9-24-25(39)11-14-40(5)26(24)12-15-41(40,48)21(3)53-29-17-27(49-6)35(20(2)51-29)56-37-33(46)32(45)31(44)28(18-42)55-37/h8-9,19-38,42-48H,10-18H2,1-7H3
InChI Key DHBQHQPMXLWAIS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H68O15
Molecular Weight 801.00 g/mol
Exact Mass 800.45582146 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.14
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-[1-[3-(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5820 58.20%
Caco-2 - 0.8771 87.71%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6171 61.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8358 83.58%
OATP1B3 inhibitior + 0.8872 88.72%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.5979 59.79%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate + 0.6250 62.50%
CYP3A4 substrate + 0.7332 73.32%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8461 84.61%
CYP3A4 inhibition - 0.9442 94.42%
CYP2C9 inhibition - 0.9202 92.02%
CYP2C19 inhibition - 0.9212 92.12%
CYP2D6 inhibition - 0.9571 95.71%
CYP1A2 inhibition - 0.9073 90.73%
CYP2C8 inhibition + 0.5858 58.58%
CYP inhibitory promiscuity - 0.9550 95.50%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6778 67.78%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9141 91.41%
Skin irritation - 0.6136 61.36%
Skin corrosion - 0.9515 95.15%
Ames mutagenesis - 0.6954 69.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7622 76.22%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6863 68.63%
skin sensitisation - 0.9307 93.07%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9631 96.31%
Acute Oral Toxicity (c) I 0.5826 58.26%
Estrogen receptor binding + 0.7588 75.88%
Androgen receptor binding + 0.7313 73.13%
Thyroid receptor binding - 0.5476 54.76%
Glucocorticoid receptor binding + 0.6300 63.00%
Aromatase binding + 0.6344 63.44%
PPAR gamma + 0.7330 73.30%
Honey bee toxicity - 0.6469 64.69%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.7856 78.56%

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 98.92% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.05% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.61% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.30% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.05% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.79% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 89.41% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.20% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.03% 100.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.74% 94.23%
CHEMBL2581 P07339 Cathepsin D 84.54% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.14% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.24% 85.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.16% 96.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.06% 97.14%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.92% 94.97%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.70% 97.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.49% 92.62%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.43% 92.86%
CHEMBL1871 P10275 Androgen Receptor 81.36% 96.43%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.29% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.12% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.91% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.14% 92.94%

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.
Trachelospermum asiaticum

Cross-Links

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PubChem 14033774
LOTUS LTS0114276
wikiData Q104979762