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16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-17-(3,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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 64572cd2-c28e-4ce0-afb8-c877dd6a340a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-17-(3,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4C5CCC6=CC(=O)CCC6(C5CCC4(C3C(C)C(CCC(C)CO)O)C)C)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4C5CCC6=CC(=O)CCC6(C5CCC4(C3C(C)C(CCC(C)CO)O)C)C)CO)O)O)O)O)O
InChI InChI=1S/C39H64O13/c1-18(16-40)6-9-26(43)19(2)29-27(15-25-23-8-7-21-14-22(42)10-12-38(21,4)24(23)11-13-39(25,29)5)50-37-35(33(47)31(45)28(17-41)51-37)52-36-34(48)32(46)30(44)20(3)49-36/h14,18-20,23-37,40-41,43-48H,6-13,15-17H2,1-5H3
InChI Key WYDLDVNZGBBHCQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H64O13
Molecular Weight 740.90 g/mol
Exact Mass 740.43469209 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.19
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-17-(3,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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 + 0.7838 78.38%
Caco-2 - 0.8796 87.96%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8076 80.76%
OATP2B1 inhibitior - 0.7206 72.06%
OATP1B1 inhibitior + 0.8718 87.18%
OATP1B3 inhibitior - 0.2313 23.13%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior + 0.6787 67.87%
P-glycoprotein inhibitior + 0.7053 70.53%
P-glycoprotein substrate + 0.5179 51.79%
CYP3A4 substrate + 0.7480 74.80%
CYP2C9 substrate - 0.7956 79.56%
CYP2D6 substrate - 0.8844 88.44%
CYP3A4 inhibition - 0.9495 94.95%
CYP2C9 inhibition - 0.9335 93.35%
CYP2C19 inhibition - 0.9392 93.92%
CYP2D6 inhibition - 0.9467 94.67%
CYP1A2 inhibition - 0.9243 92.43%
CYP2C8 inhibition + 0.5602 56.02%
CYP inhibitory promiscuity - 0.9590 95.90%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6109 61.09%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9300 93.00%
Skin irritation + 0.5259 52.59%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis - 0.8669 86.69%
Human Ether-a-go-go-Related Gene inhibition + 0.8124 81.24%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.9254 92.54%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.9728 97.28%
Acute Oral Toxicity (c) III 0.4565 45.65%
Estrogen receptor binding + 0.7694 76.94%
Androgen receptor binding + 0.7428 74.28%
Thyroid receptor binding - 0.5905 59.05%
Glucocorticoid receptor binding + 0.6397 63.97%
Aromatase binding + 0.7017 70.17%
PPAR gamma + 0.6629 66.29%
Honey bee toxicity - 0.6528 65.28%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9296 92.96%

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 98.97% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.37% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.09% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.33% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.87% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.10% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.14% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.93% 95.89%
CHEMBL1871 P10275 Androgen Receptor 91.71% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.03% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.53% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.35% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.09% 97.36%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.08% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.78% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.03% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 83.39% 91.49%
CHEMBL4581 P52732 Kinesin-like protein 1 82.65% 93.18%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.19% 92.78%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.50% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.41% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.70% 96.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.13% 91.24%

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.
Tribulus cistoides

Cross-Links

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PubChem 162909752
LOTUS LTS0174442
wikiData Q105322085