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2-[[3-hydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-17-[6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-6-(hydroxymethyl)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

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Internal ID 2c7df10f-3f03-404c-ab3e-2baac36f5c4f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 2-[[3-hydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-17-[6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(CC(C=C(C)C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC4(C3C(C=C5C4CCC(C5(C)C)O)OC6C(C(C(C(O6)CO)O)O)O)CO)C)C
SMILES (Isomeric) CC(CC(C=C(C)C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC4(C3C(C=C5C4CCC(C5(C)C)O)OC6C(C(C(C(O6)CO)O)O)O)CO)C)C
InChI InChI=1S/C42H70O14/c1-20(2)14-22(53-37-34(51)32(49)30(47)27(17-43)55-37)15-21(3)23-10-11-41(7)36-26(54-38-35(52)33(50)31(48)28(18-44)56-38)16-25-24(8-9-29(46)39(25,4)5)42(36,19-45)13-12-40(23,41)6/h14,16,21-24,26-38,43-52H,8-13,15,17-19H2,1-7H3
InChI Key LSBBAHYFHCJMIN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H70O14
Molecular Weight 799.00 g/mol
Exact Mass 798.47655690 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.90
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7547 75.47%
Caco-2 - 0.8768 87.68%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7664 76.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8196 81.96%
OATP1B3 inhibitior - 0.2571 25.71%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.6477 64.77%
P-glycoprotein inhibitior + 0.7542 75.42%
P-glycoprotein substrate + 0.5427 54.27%
CYP3A4 substrate + 0.7079 70.79%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9485 94.85%
CYP2C9 inhibition - 0.8767 87.67%
CYP2C19 inhibition - 0.9161 91.61%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.9112 91.12%
CYP2C8 inhibition + 0.6689 66.89%
CYP inhibitory promiscuity - 0.9421 94.21%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6022 60.22%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9111 91.11%
Skin irritation - 0.5835 58.35%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.6837 68.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8244 82.44%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8992 89.92%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8908 89.08%
Acute Oral Toxicity (c) III 0.5598 55.98%
Estrogen receptor binding + 0.7408 74.08%
Androgen receptor binding + 0.7483 74.83%
Thyroid receptor binding - 0.5514 55.14%
Glucocorticoid receptor binding + 0.6030 60.30%
Aromatase binding + 0.6454 64.54%
PPAR gamma + 0.7187 71.87%
Honey bee toxicity - 0.6802 68.02%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7055 70.55%
Fish aquatic toxicity + 0.9262 92.62%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.01% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.13% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.95% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.45% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.73% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.59% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.47% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.86% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.67% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 88.37% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.21% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.90% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.69% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.05% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.44% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 84.40% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 83.39% 97.79%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.11% 95.50%
CHEMBL3837 P07711 Cathepsin L 82.94% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.18% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.01% 100.00%

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.
Momordica charantia

Cross-Links

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PubChem 162871195
LOTUS LTS0245125
wikiData Q105156449