Hebelomic acid H
| Internal ID | ce23a8ca-0ce8-4cec-b50e-d34c2635f4ac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2R,3R,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-17-[(3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 3-hydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-5-oxopentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H71NO12/c1-23(2)35(38(51)54-12)45-33(48)21-41(8,53)22-34(49)56-29-20-42(9)28-19-31(47)44(11)26(25-13-16-32(40(6,7)52)57-37(25)50)17-18-43(44,10)27(28)14-15-30(42)39(4,5)36(29)55-24(3)46/h23,25-26,29-32,35-37,47,50,52-53H,13-22H2,1-12H3,(H,45,48)/t25-,26-,29-,30?,31+,32-,35?,36+,37?,41?,42-,43+,44+/m1/s1 |
| InChI Key | ZEWGTXZHSMMVFZ-XYUBDDLQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C44H71NO12 |
| Molecular Weight | 806.00 g/mol |
| Exact Mass | 805.49762670 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9393 | 93.93% |
| Caco-2 | - | 0.8566 | 85.66% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6002 | 60.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8084 | 80.84% |
| OATP1B3 inhibitior | + | 0.9245 | 92.45% |
| MATE1 inhibitior | - | 0.9254 | 92.54% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | + | 0.9359 | 93.59% |
| P-glycoprotein inhibitior | + | 0.7709 | 77.09% |
| P-glycoprotein substrate | + | 0.7205 | 72.05% |
| CYP3A4 substrate | + | 0.7527 | 75.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8672 | 86.72% |
| CYP3A4 inhibition | - | 0.7044 | 70.44% |
| CYP2C9 inhibition | - | 0.7048 | 70.48% |
| CYP2C19 inhibition | - | 0.7260 | 72.60% |
| CYP2D6 inhibition | - | 0.9253 | 92.53% |
| CYP1A2 inhibition | - | 0.8504 | 85.04% |
| CYP2C8 inhibition | + | 0.7139 | 71.39% |
| CYP inhibitory promiscuity | - | 0.5623 | 56.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5304 | 53.04% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9084 | 90.84% |
| Skin irritation | - | 0.7026 | 70.26% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6436 | 64.36% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8569 | 85.69% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6087 | 60.87% |
| Acute Oral Toxicity (c) | III | 0.4402 | 44.02% |
| Estrogen receptor binding | + | 0.7819 | 78.19% |
| Androgen receptor binding | + | 0.7501 | 75.01% |
| Thyroid receptor binding | - | 0.4883 | 48.83% |
| Glucocorticoid receptor binding | + | 0.7377 | 73.77% |
| Aromatase binding | + | 0.6520 | 65.20% |
| PPAR gamma | + | 0.7683 | 76.83% |
| Honey bee toxicity | - | 0.6261 | 62.61% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9265 | 92.65% |
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 | 98.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.41% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.00% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 96.94% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.59% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.55% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.98% | 85.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 92.41% | 89.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 90.88% | 95.71% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.22% | 89.05% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 90.19% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.04% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.24% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.99% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.50% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.43% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.26% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 87.99% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.58% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.63% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.93% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.85% | 95.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.57% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.55% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.66% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.23% | 97.14% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 84.10% | 99.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.01% | 82.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.87% | 97.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.83% | 93.18% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.72% | 92.78% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.35% | 91.03% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.32% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.93% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.87% | 93.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.43% | 91.24% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.92% | 95.38% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.78% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.59% | 96.77% |
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.
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| There are no matching plants. |
| PubChem | 139587078 |
| LOTUS | LTS0272492 |
| wikiData | Q77521079 |