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2-[[3-hydroxy-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]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 34e75589-bd43-45c1-ae3e-236d82ca0fe0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
IUPAC Name 2-[[3-hydroxy-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]phenanthren-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H62O9/c1-21(10-9-14-33(2,3)44-8)22-13-15-37(7)31-25(45-32-30(43)29(42)28(41)26(19-38)46-32)18-24-23(11-12-27(40)35(24,5)20-39)34(31,4)16-17-36(22,37)6/h9,14,18,21-23,25-32,38-43H,10-13,15-17,19-20H2,1-8H3
InChI Key KNGPGHCJCNAORZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H62O9
Molecular Weight 650.90 g/mol
Exact Mass 650.43938355 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.73
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3-hydroxy-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]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 + 0.7848 78.48%
Caco-2 - 0.8199 81.99%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7476 74.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8173 81.73%
OATP1B3 inhibitior + 0.8333 83.33%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.6687 66.87%
P-glycoprotein inhibitior + 0.7181 71.81%
P-glycoprotein substrate + 0.5277 52.77%
CYP3A4 substrate + 0.7126 71.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8347 83.47%
CYP3A4 inhibition - 0.9326 93.26%
CYP2C9 inhibition - 0.8382 83.82%
CYP2C19 inhibition - 0.8547 85.47%
CYP2D6 inhibition - 0.9304 93.04%
CYP1A2 inhibition - 0.8599 85.99%
CYP2C8 inhibition + 0.5660 56.60%
CYP inhibitory promiscuity - 0.9318 93.18%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6723 67.23%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9276 92.76%
Skin irritation - 0.6349 63.49%
Skin corrosion - 0.9437 94.37%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7643 76.43%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7020 70.20%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8941 89.41%
Acute Oral Toxicity (c) III 0.5239 52.39%
Estrogen receptor binding + 0.6611 66.11%
Androgen receptor binding + 0.7519 75.19%
Thyroid receptor binding - 0.5284 52.84%
Glucocorticoid receptor binding + 0.6799 67.99%
Aromatase binding + 0.6773 67.73%
PPAR gamma + 0.6576 65.76%
Honey bee toxicity - 0.7221 72.21%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6955 69.55%
Fish aquatic toxicity + 0.8840 88.40%

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 98.67% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.54% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.76% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.15% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.41% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.75% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.62% 96.61%
CHEMBL1977 P11473 Vitamin D receptor 90.43% 99.43%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 90.21% 100.00%
CHEMBL2581 P07339 Cathepsin D 88.87% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.97% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 87.58% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.60% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.48% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.30% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.96% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.20% 91.07%
CHEMBL2885 P07451 Carbonic anhydrase III 82.26% 87.45%
CHEMBL299 P17252 Protein kinase C alpha 81.99% 98.03%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.76% 97.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.64% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.30% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.24% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 81.00% 94.75%
CHEMBL5028 O14672 ADAM10 80.92% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.47% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.43% 95.89%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.35% 95.00%

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 balsamina

Cross-Links

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PubChem 163027899
LOTUS LTS0030275
wikiData Q105143411