PlantaeDB Logo
Login Sign-up

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

Top
Internal ID bd6a8c46-3487-4d30-b21d-0464a45cc703
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[[16-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CC(CC3=CCC4C(C23C)CCC5(C4CC(C5C(C)C(CCC(C)C)O)O)C)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CC(CC3=CCC4C(C23C)CCC5(C4CC(C5C(C)C(CCC(C)C)O)O)C)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
InChI InChI=1S/C39H66O13/c1-17(2)7-10-25(41)18(3)29-26(42)15-24-22-9-8-20-13-21(50-37-35(48)33(46)31(44)27(16-40)51-37)14-28(39(20,6)23(22)11-12-38(24,29)5)52-36-34(47)32(45)30(43)19(4)49-36/h8,17-19,21-37,40-48H,7,9-16H2,1-6H3
InChI Key KKFWNCVKYVFRBR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H66O13
Molecular Weight 742.90 g/mol
Exact Mass 742.45034216 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 0.98
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[[16-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8256 82.56%
Caco-2 - 0.8706 87.06%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7773 77.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8787 87.87%
OATP1B3 inhibitior - 0.2330 23.30%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior + 0.6850 68.50%
P-glycoprotein substrate + 0.6109 61.09%
CYP3A4 substrate + 0.7305 73.05%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9133 91.33%
CYP2C9 inhibition - 0.8534 85.34%
CYP2C19 inhibition - 0.9260 92.60%
CYP2D6 inhibition - 0.9372 93.72%
CYP1A2 inhibition - 0.8969 89.69%
CYP2C8 inhibition + 0.6651 66.51%
CYP inhibitory promiscuity - 0.9163 91.63%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6139 61.39%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9190 91.90%
Skin irritation - 0.5214 52.14%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.8385 83.85%
Human Ether-a-go-go-Related Gene inhibition + 0.7702 77.02%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9037 90.37%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9517 95.17%
Acute Oral Toxicity (c) III 0.5437 54.37%
Estrogen receptor binding + 0.7654 76.54%
Androgen receptor binding + 0.7140 71.40%
Thyroid receptor binding - 0.5984 59.84%
Glucocorticoid receptor binding - 0.5442 54.42%
Aromatase binding + 0.6403 64.03%
PPAR gamma + 0.6453 64.53%
Honey bee toxicity - 0.6983 69.83%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9410 94.10%

Targets

Top

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 99.18% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 98.90% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.33% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.81% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.73% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.49% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.54% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.66% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.88% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.56% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.46% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.03% 93.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.64% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.26% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.95% 90.08%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.05% 100.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 85.29% 97.56%
CHEMBL3401 O75469 Pregnane X receptor 84.64% 94.73%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.77% 89.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.48% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.14% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.61% 97.36%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.47% 97.14%
CHEMBL237 P41145 Kappa opioid receptor 81.38% 98.10%

Plants that contains it

Top
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

Top
PubChem 162885639
LOTUS LTS0004307
wikiData Q105142185