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

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 20157870-8c83-4124-b432-f40ad5e8edae
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
IUPAC Name 3-hydroxy-4,4,13,14-tetramethyl-17-(6-methylhepta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H56O8/c1-20(2)9-8-10-21(3)22-13-14-35(7)31-25(43-32-30(42)29(41)28(40)26(18-37)44-32)17-24-23(11-12-27(39)33(24,4)5)36(31,19-38)16-15-34(22,35)6/h8-9,17,19,21-23,25-32,37,39-42H,1,10-16,18H2,2-7H3
InChI Key OMBHCPPEZFBPJG-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O8
Molecular Weight 616.80 g/mol
Exact Mass 616.39751874 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.09
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 3-hydroxy-4,4,13,14-tetramethyl-17-(6-methylhepta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8907 89.07%
Caco-2 - 0.8279 82.79%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8173 81.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8210 82.10%
OATP1B3 inhibitior - 0.2722 27.22%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7068 70.68%
BSEP inhibitior + 0.8053 80.53%
P-glycoprotein inhibitior + 0.6740 67.40%
P-glycoprotein substrate + 0.5589 55.89%
CYP3A4 substrate + 0.7071 70.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8417 84.17%
CYP3A4 inhibition - 0.8092 80.92%
CYP2C9 inhibition - 0.7700 77.00%
CYP2C19 inhibition - 0.8668 86.68%
CYP2D6 inhibition - 0.9339 93.39%
CYP1A2 inhibition - 0.8092 80.92%
CYP2C8 inhibition + 0.5843 58.43%
CYP inhibitory promiscuity - 0.9151 91.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7090 70.90%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9354 93.54%
Skin irritation + 0.5302 53.02%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8216 82.16%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7657 76.57%
skin sensitisation - 0.8950 89.50%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6949 69.49%
Acute Oral Toxicity (c) III 0.6684 66.84%
Estrogen receptor binding + 0.7567 75.67%
Androgen receptor binding + 0.7518 75.18%
Thyroid receptor binding + 0.5242 52.42%
Glucocorticoid receptor binding + 0.6757 67.57%
Aromatase binding + 0.6722 67.22%
PPAR gamma + 0.6486 64.86%
Honey bee toxicity - 0.7228 72.28%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7055 70.55%
Fish aquatic toxicity + 0.9820 98.20%

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 99.11% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.13% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.08% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 90.47% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.76% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.65% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.58% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.72% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.75% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.22% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 84.76% 91.49%
CHEMBL2581 P07339 Cathepsin D 84.47% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.88% 93.00%
CHEMBL1977 P11473 Vitamin D receptor 83.72% 99.43%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.93% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.36% 89.00%
CHEMBL5028 O14672 ADAM10 81.18% 97.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.03% 92.32%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 80.95% 97.34%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.59% 95.89%

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 78131303
LOTUS LTS0139990
wikiData Q105194255