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Hebevinoside I

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 46ff5652-f0e6-4861-a8ed-2f030f8869dd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name [3,4,5-trihydroxy-6-[[7-methoxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H72O13/c1-22(2)12-11-13-23(3)32-29(55-40-37(51)35(49)34(48)30(56-40)21-53-24(4)45)19-44(9)38-28(52-10)18-26-25(42(38,7)16-17-43(32,44)8)14-15-31(41(26,5)6)57-39-36(50)33(47)27(46)20-54-39/h12,18,23,25,27-40,46-51H,11,13-17,19-21H2,1-10H3
InChI Key PEVRNEDRRNBORS-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C44H72O13
Molecular Weight 809.00 g/mol
Exact Mass 808.49729235 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.79
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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Gm(m)
SCHEMBL29564732
[3,4,5-trihydroxy-6-[[7-methoxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate
3beta,16beta-Dihydroxy-7beta-methoxycucurbita-5,24-diene-3-O-beta-D-xylopyranoside-16-O-(6-O-acetyl)-beta-D-glucopyranoside

2D Structure

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2D Structure of Hebevinoside I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8516 85.16%
Caco-2 - 0.8767 87.67%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8333 83.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7973 79.73%
OATP1B3 inhibitior + 0.8261 82.61%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8525 85.25%
P-glycoprotein inhibitior + 0.7765 77.65%
P-glycoprotein substrate + 0.5827 58.27%
CYP3A4 substrate + 0.7331 73.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8868 88.68%
CYP3A4 inhibition - 0.9611 96.11%
CYP2C9 inhibition - 0.8687 86.87%
CYP2C19 inhibition - 0.9008 90.08%
CYP2D6 inhibition - 0.9372 93.72%
CYP1A2 inhibition - 0.9177 91.77%
CYP2C8 inhibition + 0.6475 64.75%
CYP inhibitory promiscuity - 0.9561 95.61%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5970 59.70%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9122 91.22%
Skin irritation - 0.5760 57.60%
Skin corrosion - 0.9425 94.25%
Ames mutagenesis - 0.6578 65.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7164 71.64%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7499 74.99%
skin sensitisation - 0.8854 88.54%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.9592 95.92%
Acute Oral Toxicity (c) III 0.4874 48.74%
Estrogen receptor binding + 0.7472 74.72%
Androgen receptor binding + 0.7306 73.06%
Thyroid receptor binding - 0.5223 52.23%
Glucocorticoid receptor binding + 0.7453 74.53%
Aromatase binding + 0.6438 64.38%
PPAR gamma + 0.7728 77.28%
Honey bee toxicity - 0.6648 66.48%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5555 55.55%
Fish aquatic toxicity + 0.9454 94.54%

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 98.82% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.66% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.08% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.46% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.01% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.42% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.84% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.27% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.45% 92.62%
CHEMBL2581 P07339 Cathepsin D 88.27% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.78% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.64% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.61% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 86.60% 92.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.59% 97.28%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.38% 94.33%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.29% 92.78%
CHEMBL5028 O14672 ADAM10 84.23% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.44% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 83.31% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.23% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.48% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.86% 91.19%
CHEMBL1951 P21397 Monoamine oxidase A 81.70% 91.49%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.56% 96.61%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.51% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.36% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.27% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.99% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.93% 96.90%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.13% 89.50%

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.
There are no matching plants.

Cross-Links

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PubChem 53462729
LOTUS LTS0128161
wikiData Q104194539