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

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 26c8fcb1-439b-4981-98d1-7b5752b036c7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
IUPAC Name 4-(hydroxymethyl)-17-(6-methoxy-6-methylhept-4-en-2-yl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H52O4/c1-20(10-9-14-27(2,3)35-8)21-13-15-31(7)26-24(33)18-23-22(11-12-25(34)29(23,5)19-32)28(26,4)16-17-30(21,31)6/h9,14,18,20-22,24-26,32-34H,10-13,15-17,19H2,1-8H3
InChI Key ZACSSZNPODCJNA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O4
Molecular Weight 488.70 g/mol
Exact Mass 488.38656014 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.90
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9868 98.68%
Caco-2 - 0.6415 64.15%
Blood Brain Barrier + 0.6385 63.85%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6556 65.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7991 79.91%
OATP1B3 inhibitior + 0.8682 86.82%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6493 64.93%
BSEP inhibitior + 0.8667 86.67%
P-glycoprotein inhibitior - 0.4604 46.04%
P-glycoprotein substrate + 0.5567 55.67%
CYP3A4 substrate + 0.6854 68.54%
CYP2C9 substrate - 0.7996 79.96%
CYP2D6 substrate - 0.7564 75.64%
CYP3A4 inhibition - 0.8776 87.76%
CYP2C9 inhibition - 0.7572 75.72%
CYP2C19 inhibition - 0.8239 82.39%
CYP2D6 inhibition - 0.9342 93.42%
CYP1A2 inhibition - 0.8413 84.13%
CYP2C8 inhibition + 0.4531 45.31%
CYP inhibitory promiscuity - 0.7372 73.72%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7196 71.96%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9487 94.87%
Skin irritation - 0.6030 60.30%
Skin corrosion - 0.9558 95.58%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7277 72.77%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5698 56.98%
skin sensitisation - 0.8608 86.08%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8109 81.09%
Acute Oral Toxicity (c) III 0.5354 53.54%
Estrogen receptor binding + 0.7727 77.27%
Androgen receptor binding + 0.7440 74.40%
Thyroid receptor binding + 0.5993 59.93%
Glucocorticoid receptor binding + 0.7460 74.60%
Aromatase binding + 0.6537 65.37%
PPAR gamma + 0.5756 57.56%
Honey bee toxicity - 0.7787 77.87%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6655 66.55%
Fish aquatic toxicity + 0.9580 95.80%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.01% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.83% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.49% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.65% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.35% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 90.83% 97.79%
CHEMBL2581 P07339 Cathepsin D 90.73% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.82% 97.09%
CHEMBL1977 P11473 Vitamin D receptor 88.67% 99.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.11% 95.56%
CHEMBL2885 P07451 Carbonic anhydrase III 87.72% 87.45%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.33% 91.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.28% 91.07%
CHEMBL1937 Q92769 Histone deacetylase 2 87.24% 94.75%
CHEMBL299 P17252 Protein kinase C alpha 85.22% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.28% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.52% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.29% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.61% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.27% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.44% 93.00%
CHEMBL5028 O14672 ADAM10 80.99% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.39% 96.61%

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 balsamina

Cross-Links

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PubChem 75068226
LOTUS LTS0147946
wikiData Q105369767