Ganorbiformin G
| Internal ID | 8b3063d5-d129-4075-8ef7-3282dd72446d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5S,6S)-5-acetyloxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid |
| SMILES (Canonical) | CC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C(CC=C(C)C(=O)O)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)[C@H](CC=C(C)C(=O)O)OC(=O)C |
| InChI | InChI=1S/C32H46O5/c1-19(28(35)36)9-11-25(37-21(3)33)20(2)22-13-17-32(8)24-10-12-26-29(4,5)27(34)15-16-30(26,6)23(24)14-18-31(22,32)7/h9-10,14,20,22,25-26H,11-13,15-18H2,1-8H3,(H,35,36)/t20-,22+,25-,26-,30+,31+,32-/m0/s1 |
| InChI Key | KNLDCVVYBDMCGK-FCHFMIQBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O5 |
| Molecular Weight | 510.70 g/mol |
| Exact Mass | 510.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 7.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| (5S,6S)-5-acetyloxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid |
| (5S,6S)-5-(Acetyloxy)-2-methyl-6-((2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo(8.7.0.0,.0,)heptadeca-1(17),9-dien-14-yl)hept-2-enoate |
| (5S,6S)-5-(Acetyloxy)-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-14-yl]hept-2-enoate |
| (5S,6S)-5-acetyloxy-2-methyl-6-((5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta(a)phenanthren-17-yl)hept-2-enoic acid |
| RefChem:142587 |
| CHEBI:205695 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.6459 | 64.59% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8178 | 81.78% |
| OATP1B3 inhibitior | - | 0.5476 | 54.76% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9499 | 94.99% |
| P-glycoprotein inhibitior | + | 0.8234 | 82.34% |
| P-glycoprotein substrate | - | 0.6141 | 61.41% |
| CYP3A4 substrate | + | 0.6772 | 67.72% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.9141 | 91.41% |
| CYP3A4 inhibition | - | 0.7845 | 78.45% |
| CYP2C9 inhibition | - | 0.8777 | 87.77% |
| CYP2C19 inhibition | - | 0.9204 | 92.04% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.7449 | 74.49% |
| CYP2C8 inhibition | + | 0.6611 | 66.11% |
| CYP inhibitory promiscuity | - | 0.8075 | 80.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6786 | 67.86% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | - | 0.9336 | 93.36% |
| Skin irritation | + | 0.6923 | 69.23% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6725 | 67.25% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5913 | 59.13% |
| skin sensitisation | - | 0.7128 | 71.28% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7545 | 75.45% |
| Acute Oral Toxicity (c) | III | 0.8376 | 83.76% |
| Estrogen receptor binding | + | 0.8263 | 82.63% |
| Androgen receptor binding | + | 0.7081 | 70.81% |
| Thyroid receptor binding | + | 0.6672 | 66.72% |
| Glucocorticoid receptor binding | + | 0.8738 | 87.38% |
| Aromatase binding | + | 0.8054 | 80.54% |
| PPAR gamma | + | 0.6727 | 67.27% |
| Honey bee toxicity | - | 0.7714 | 77.14% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5335 | 53.35% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.98% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.62% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.37% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.34% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.90% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.41% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.69% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.45% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.09% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.62% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.78% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.27% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.74% | 90.17% |
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 | 139585564 |
| LOTUS | LTS0006894 |
| wikiData | Q77425422 |