PlantaeDB Logo
Login Sign-up

15-(5,6-Dihydroxy-6-methylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-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

Top
Internal ID 364297ad-40cd-4e63-8568-25b49566b710
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H60O10/c1-18(8-9-23(40)32(4,5)44)25-20(39)15-34(7)22-14-19(38)29-31(2,3)24(46-30-28(43)27(42)26(41)21(16-37)45-30)10-11-36(29)17-35(22,36)13-12-33(25,34)6/h18,20-30,37,39-44H,8-17H2,1-7H3
InChI Key MYKSQUJGCGSQGE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H60O10
Molecular Weight 652.90 g/mol
Exact Mass 652.41864811 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.31
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 15-(5,6-Dihydroxy-6-methylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7501 75.01%
Caco-2 - 0.8373 83.73%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7196 71.96%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8121 81.21%
OATP1B3 inhibitior + 0.9083 90.83%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7542 75.42%
BSEP inhibitior - 0.6703 67.03%
P-glycoprotein inhibitior + 0.7240 72.40%
P-glycoprotein substrate - 0.5622 56.22%
CYP3A4 substrate + 0.7124 71.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.8358 83.58%
CYP2C9 inhibition - 0.6864 68.64%
CYP2C19 inhibition - 0.8410 84.10%
CYP2D6 inhibition - 0.9527 95.27%
CYP1A2 inhibition - 0.8117 81.17%
CYP2C8 inhibition + 0.5361 53.61%
CYP inhibitory promiscuity - 0.9532 95.32%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7500 75.00%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9183 91.83%
Skin irritation - 0.6526 65.26%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.6782 67.82%
Human Ether-a-go-go-Related Gene inhibition + 0.6972 69.72%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7226 72.26%
skin sensitisation - 0.9082 90.82%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6111 61.11%
Acute Oral Toxicity (c) I 0.3723 37.23%
Estrogen receptor binding + 0.6765 67.65%
Androgen receptor binding + 0.7653 76.53%
Thyroid receptor binding - 0.5721 57.21%
Glucocorticoid receptor binding + 0.5964 59.64%
Aromatase binding + 0.6533 65.33%
PPAR gamma + 0.5942 59.42%
Honey bee toxicity - 0.6646 66.46%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8992 89.92%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.77% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.97% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.12% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.20% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 95.08% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.78% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.36% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.78% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.34% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.45% 97.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.93% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.86% 94.45%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.66% 94.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.47% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.39% 85.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.32% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.74% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.50% 100.00%
CHEMBL1977 P11473 Vitamin D receptor 86.11% 99.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.75% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 85.60% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.21% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 83.12% 94.75%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.54% 82.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.13% 96.77%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.90% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 81.61% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.60% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.27% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.02% 91.07%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.75% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.33% 95.71%

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.
Astragalus trimestris

Cross-Links

Top
PubChem 85237384
LOTUS LTS0101260
wikiData Q105174991