PlantaeDB Logo
Login Sign-up

2-(hydroxymethyl)-6-[[9-(hydroxymethyl)-17-(6-methoxy-6-methylhept-4-en-2-yl)-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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

Top
Internal ID 40870742-ef82-464f-9139-638e6af514f9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 2-(hydroxymethyl)-6-[[9-(hydroxymethyl)-17-(6-methoxy-6-methylhept-4-en-2-yl)-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
SMILES (Canonical) CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)CO)C)C
SMILES (Isomeric) CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)CO)C)C
InChI InChI=1S/C37H62O8/c1-22(10-9-16-33(2,3)43-8)23-15-17-36(7)27-13-11-24-25(37(27,21-39)19-18-35(23,36)6)12-14-28(34(24,4)5)45-32-31(42)30(41)29(40)26(20-38)44-32/h9,11,16,22-23,25-32,38-42H,10,12-15,17-21H2,1-8H3
InChI Key KGADYQCSNUQQMW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C37H62O8
Molecular Weight 634.90 g/mol
Exact Mass 634.44446893 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.76
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-(hydroxymethyl)-6-[[9-(hydroxymethyl)-17-(6-methoxy-6-methylhept-4-en-2-yl)-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7443 74.43%
Caco-2 - 0.8428 84.28%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7806 78.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8215 82.15%
OATP1B3 inhibitior + 0.8009 80.09%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7215 72.15%
P-glycoprotein inhibitior + 0.7413 74.13%
P-glycoprotein substrate - 0.5727 57.27%
CYP3A4 substrate + 0.7057 70.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8347 83.47%
CYP3A4 inhibition - 0.9466 94.66%
CYP2C9 inhibition - 0.8330 83.30%
CYP2C19 inhibition - 0.8413 84.13%
CYP2D6 inhibition - 0.9320 93.20%
CYP1A2 inhibition - 0.8323 83.23%
CYP2C8 inhibition + 0.6271 62.71%
CYP inhibitory promiscuity - 0.8858 88.58%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6739 67.39%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9281 92.81%
Skin irritation - 0.6722 67.22%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7659 76.59%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7073 70.73%
skin sensitisation - 0.8931 89.31%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7784 77.84%
Acute Oral Toxicity (c) III 0.6028 60.28%
Estrogen receptor binding + 0.6860 68.60%
Androgen receptor binding + 0.7330 73.30%
Thyroid receptor binding - 0.5373 53.73%
Glucocorticoid receptor binding + 0.6868 68.68%
Aromatase binding + 0.6839 68.39%
PPAR gamma + 0.6227 62.27%
Honey bee toxicity - 0.6859 68.59%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9201 92.01%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.97% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.06% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.86% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.99% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.14% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.10% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.96% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.93% 86.33%
CHEMBL2581 P07339 Cathepsin D 89.54% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.09% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.99% 95.56%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 88.88% 97.47%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.83% 96.21%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 87.30% 97.88%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.57% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.55% 91.03%
CHEMBL4208 P20618 Proteasome component C5 85.42% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.18% 100.00%
CHEMBL2885 P07451 Carbonic anhydrase III 85.06% 87.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.09% 91.07%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.81% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.73% 92.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.82% 93.00%
CHEMBL1977 P11473 Vitamin D receptor 82.60% 99.43%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.67% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.45% 89.00%

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.
Momordica charantia

Cross-Links

Top
PubChem 163050653
LOTUS LTS0048360
wikiData Q105140648