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6-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid

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 0e351aa2-5005-412b-a9f1-5963a2e10090
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
IUPAC Name 6-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC(C6C(C)C(CCC(C)CO)O)O)C)C)C(=O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC(C6C(C)C(CCC(C)CO)O)O)C)C)C(=O)O)O)O)O)O)O
InChI InChI=1S/C39H64O14/c1-17(16-40)6-9-25(41)18(2)27-26(42)15-24-22-8-7-20-14-21(10-12-38(20,4)23(22)11-13-39(24,27)5)51-37-34(31(46)30(45)33(52-37)35(48)49)53-36-32(47)29(44)28(43)19(3)50-36/h7,17-19,21-34,36-37,40-47H,6,8-16H2,1-5H3,(H,48,49)
InChI Key HJHRJLAMWOYYNZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H64O14
Molecular Weight 756.90 g/mol
Exact Mass 756.42960671 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.07
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[17-(3,7-dihydroxy-6-methylheptan-2-yl)-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8496 84.96%
Caco-2 - 0.8902 89.02%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8174 81.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8854 88.54%
OATP1B3 inhibitior - 0.2128 21.28%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior + 0.8454 84.54%
P-glycoprotein inhibitior + 0.7046 70.46%
P-glycoprotein substrate + 0.6120 61.20%
CYP3A4 substrate + 0.7351 73.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9220 92.20%
CYP2C9 inhibition - 0.9229 92.29%
CYP2C19 inhibition - 0.9461 94.61%
CYP2D6 inhibition - 0.9476 94.76%
CYP1A2 inhibition - 0.9128 91.28%
CYP2C8 inhibition + 0.7287 72.87%
CYP inhibitory promiscuity - 0.9432 94.32%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9209 92.09%
Skin irritation + 0.6052 60.52%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.8678 86.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7589 75.89%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.9276 92.76%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.9580 95.80%
Acute Oral Toxicity (c) III 0.4431 44.31%
Estrogen receptor binding + 0.8315 83.15%
Androgen receptor binding + 0.7132 71.32%
Thyroid receptor binding - 0.6100 61.00%
Glucocorticoid receptor binding - 0.4724 47.24%
Aromatase binding + 0.6565 65.65%
PPAR gamma + 0.6962 69.62%
Honey bee toxicity - 0.7280 72.80%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9435 94.35%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.19% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.87% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.79% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.37% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.41% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.50% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.88% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.31% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.89% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.75% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.54% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.07% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.03% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 87.34% 98.59%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.09% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 84.30% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.20% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.34% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.16% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.82% 94.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.46% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.06% 91.07%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.83% 90.71%
CHEMBL5028 O14672 ADAM10 80.82% 97.50%

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.
Solanum lyratum

Cross-Links

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PubChem 14769366
LOTUS LTS0067184
wikiData Q105029263