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2-(hydroxymethyl)-6-[[3-hydroxy-4,4,9,13,14-pentamethyl-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]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 7ee2d1e7-bc91-4895-8634-6ae166152afd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 2-(hydroxymethyl)-6-[[3-hydroxy-4,4,9,13,14-pentamethyl-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]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)C)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)C)C)C
InChI InChI=1S/C42H70O13/c1-20(2)15-22(52-37-34(50)32(48)30(46)27(18-43)54-37)16-21(3)23-11-12-42(8)36-26(53-38-35(51)33(49)31(47)28(19-44)55-38)17-25-24(9-10-29(45)39(25,4)5)40(36,6)13-14-41(23,42)7/h15,17,21-24,26-38,43-51H,9-14,16,18-19H2,1-8H3
InChI Key BKQQMZXYSOYWBZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H70O13
Molecular Weight 783.00 g/mol
Exact Mass 782.48164228 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 1.93
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(hydroxymethyl)-6-[[3-hydroxy-4,4,9,13,14-pentamethyl-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]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 - 0.8725 87.25%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7664 76.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8176 81.76%
OATP1B3 inhibitior - 0.2571 25.71%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.4561 45.61%
P-glycoprotein inhibitior + 0.7580 75.80%
P-glycoprotein substrate + 0.5253 52.53%
CYP3A4 substrate + 0.7015 70.15%
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 + 0.6480 64.80%
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 - 0.9119 91.19%
Skin irritation - 0.5835 58.35%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.6737 67.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8129 81.29%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8992 89.92%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8877 88.77%
Acute Oral Toxicity (c) III 0.5598 55.98%
Estrogen receptor binding + 0.7206 72.06%
Androgen receptor binding + 0.7461 74.61%
Thyroid receptor binding - 0.5366 53.66%
Glucocorticoid receptor binding + 0.6243 62.43%
Aromatase binding + 0.6467 64.67%
PPAR gamma + 0.7094 70.94%
Honey bee toxicity - 0.6954 69.54%
Biodegradation - 0.7750 77.50%
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 98.21% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.45% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.98% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.61% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.27% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.64% 94.45%
CHEMBL1977 P11473 Vitamin D receptor 86.94% 99.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.64% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.46% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.15% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.06% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.89% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.97% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.52% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.51% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.50% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 83.26% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.54% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.58% 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.
Artemisia judaica
Laggera tomentosa
Momordica charantia
Seriphidium baldshuanicum
Seriphidium herba-alba

Cross-Links

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PubChem 76449902
LOTUS LTS0201088
wikiData Q105111689