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2-[[3-hydroxy-17-(6-methoxy-6-methylhept-4-en-2-yl)-4,4,9,13,14-pentamethyl-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 27399d76-1512-4efb-b3ee-3de403ffeb9d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
IUPAC Name 2-[[3-hydroxy-17-(6-methoxy-6-methylhept-4-en-2-yl)-4,4,9,13,14-pentamethyl-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=CC(C)(C)OC)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C
SMILES (Isomeric) CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C
InChI InChI=1S/C37H62O8/c1-21(11-10-15-33(2,3)43-9)22-14-16-37(8)31-25(44-32-30(42)29(41)28(40)26(20-38)45-32)19-24-23(12-13-27(39)34(24,4)5)35(31,6)17-18-36(22,37)7/h10,15,19,21-23,25-32,38-42H,11-14,16-18,20H2,1-9H3
InChI Key SIFXZLRBHSSMMW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H62O8
Molecular Weight 634.90 g/mol
Exact Mass 634.44446893 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.75
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3-hydroxy-17-(6-methoxy-6-methylhept-4-en-2-yl)-4,4,9,13,14-pentamethyl-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 + 0.8480 84.80%
Caco-2 - 0.8191 81.91%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7567 75.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8172 81.72%
OATP1B3 inhibitior + 0.8473 84.73%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7042 70.42%
BSEP inhibitior - 0.5174 51.74%
P-glycoprotein inhibitior + 0.7192 71.92%
P-glycoprotein substrate + 0.5156 51.56%
CYP3A4 substrate + 0.7062 70.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8347 83.47%
CYP3A4 inhibition - 0.8820 88.20%
CYP2C9 inhibition - 0.8058 80.58%
CYP2C19 inhibition - 0.8654 86.54%
CYP2D6 inhibition - 0.9295 92.95%
CYP1A2 inhibition - 0.8304 83.04%
CYP2C8 inhibition + 0.5350 53.50%
CYP inhibitory promiscuity - 0.9026 90.26%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6888 68.88%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9286 92.86%
Skin irritation - 0.5859 58.59%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7213 72.13%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6895 68.95%
skin sensitisation - 0.8949 89.49%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8932 89.32%
Acute Oral Toxicity (c) III 0.4973 49.73%
Estrogen receptor binding + 0.6670 66.70%
Androgen receptor binding + 0.7383 73.83%
Thyroid receptor binding - 0.5060 50.60%
Glucocorticoid receptor binding + 0.6918 69.18%
Aromatase binding + 0.6942 69.42%
PPAR gamma + 0.6472 64.72%
Honey bee toxicity - 0.7204 72.04%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6955 69.55%
Fish aquatic toxicity + 0.9070 90.70%

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 98.52% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.23% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.72% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.04% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.34% 95.89%
CHEMBL1977 P11473 Vitamin D receptor 92.14% 99.43%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.06% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.84% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.50% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.36% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.93% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.72% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.13% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.69% 100.00%
CHEMBL2885 P07451 Carbonic anhydrase III 84.17% 87.45%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.42% 91.03%
CHEMBL5028 O14672 ADAM10 82.28% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.78% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.45% 97.14%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.18% 97.36%
CHEMBL1937 Q92769 Histone deacetylase 2 81.08% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.74% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.65% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.52% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.43% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.17% 93.56%

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 75068227
LOTUS LTS0247366
wikiData Q105253724