Gibbosic acid L
| Internal ID | 1ccecb1f-98ae-4e75-ac1a-7d9bd68b7745 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,2S)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid |
| SMILES (Canonical) | CC(CC(=O)C=C(C)C1CC(C2(C1(C=CC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O |
| SMILES (Isomeric) | C[C@@H](CC(=O)/C=C(\C)/[C@H]1C[C@@H]([C@@]2([C@@]1(C=CC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O |
| InChI | InChI=1S/C30H40O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)25-19(8-11-29(20,30)6)28(5)10-9-23(33)27(3,4)22(28)15-21(25)32/h8,11-12,17,20,22,24,34H,9-10,13-15H2,1-7H3,(H,35,36)/b16-12+/t17-,20+,22-,24-,28+,29+,30-/m0/s1 |
| InChI Key | FOKGULQDAMDMHZ-VTOTWIFMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H40O6 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEMBL4463521 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | - | 0.6388 | 63.88% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8682 | 86.82% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8469 | 84.69% |
| OATP1B3 inhibitior | - | 0.2738 | 27.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6532 | 65.32% |
| BSEP inhibitior | + | 0.9465 | 94.65% |
| P-glycoprotein inhibitior | + | 0.6660 | 66.60% |
| P-glycoprotein substrate | + | 0.5426 | 54.26% |
| CYP3A4 substrate | + | 0.6659 | 66.59% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.9093 | 90.93% |
| CYP3A4 inhibition | - | 0.8399 | 83.99% |
| CYP2C9 inhibition | - | 0.9390 | 93.90% |
| CYP2C19 inhibition | - | 0.9786 | 97.86% |
| CYP2D6 inhibition | - | 0.9661 | 96.61% |
| CYP1A2 inhibition | - | 0.9735 | 97.35% |
| CYP2C8 inhibition | + | 0.4747 | 47.47% |
| CYP inhibitory promiscuity | - | 0.9231 | 92.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6951 | 69.51% |
| Eye corrosion | - | 0.9955 | 99.55% |
| Eye irritation | - | 0.9255 | 92.55% |
| Skin irritation | + | 0.6542 | 65.42% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | - | 0.6324 | 63.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6342 | 63.42% |
| skin sensitisation | - | 0.6190 | 61.90% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7885 | 78.85% |
| Acute Oral Toxicity (c) | III | 0.4449 | 44.49% |
| Estrogen receptor binding | + | 0.6961 | 69.61% |
| Androgen receptor binding | + | 0.6959 | 69.59% |
| Thyroid receptor binding | + | 0.7424 | 74.24% |
| Glucocorticoid receptor binding | + | 0.7908 | 79.08% |
| Aromatase binding | + | 0.7362 | 73.62% |
| PPAR gamma | + | 0.6894 | 68.94% |
| Honey bee toxicity | - | 0.7809 | 78.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.83% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.55% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.29% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.74% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.00% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.56% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.84% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.14% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.92% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.09% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.57% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.18% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.14% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.83% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.51% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.03% | 100.00% |
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 | 145721189 |
| LOTUS | LTS0173377 |
| wikiData | Q104998817 |