Comnostin D
| Internal ID | 51412612-6875-40c6-8b27-d1cb40eb2fd4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-[[(3R,3aR,6R,7R,9aS)-3-(dimethoxymethyl)-3,3a,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]methyl]-4-hydroxybenzoic acid |
| SMILES (Canonical) | CC1CCC2(C3CCC(C3(CCC2C1(C)CC4=C(C=CC(=C4)C(=O)O)O)C)(C)C(OC)OC)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2(C3CC[C@@]([C@@]3(CCC2[C@]1(C)CC4=C(C=CC(=C4)C(=O)O)O)C)(C)C(OC)OC)C |
| InChI | InChI=1S/C29H44O5/c1-18-10-13-26(2)22(27(18,3)17-20-16-19(24(31)32)8-9-21(20)30)11-14-28(4)23(26)12-15-29(28,5)25(33-6)34-7/h8-9,16,18,22-23,25,30H,10-15,17H2,1-7H3,(H,31,32)/t18-,22?,23?,26+,27-,28-,29+/m1/s1 |
| InChI Key | NGZCNRIYOUJSLA-SKPIEEQRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H44O5 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 6.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 3-[[(3R,3aR,6R,7R,9aS)-3-(dimethoxymethyl)-3,3a,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]methyl]-4-hydroxybenzoic acid |
| 3-(((3R,3aR,6R,7R,9aS)-3-(dimethoxymethyl)-3,3a,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta(a)naphthalen-6-yl)methyl)-4-hydroxybenzoic acid |
| 3-(((3R,3ar,6R,7R,9as)-3-(dimethoxymethyl)-3,3a,6,7,9a-pentamethyl-dodecahydro-1H-cyclopenta(a)naphthalen-6-yl)methyl)-4-hydroxybenzoate |
| 3-{[(3R,3ar,6R,7R,9as)-3-(dimethoxymethyl)-3,3a,6,7,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]methyl}-4-hydroxybenzoate |
| RefChem:127612 |
| 263842-19-9 |
| CHEBI:199747 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | - | 0.6774 | 67.74% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8674 | 86.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8919 | 89.19% |
| OATP1B3 inhibitior | - | 0.2910 | 29.10% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8349 | 83.49% |
| P-glycoprotein inhibitior | - | 0.4594 | 45.94% |
| P-glycoprotein substrate | - | 0.7376 | 73.76% |
| CYP3A4 substrate | + | 0.6364 | 63.64% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | - | 0.7649 | 76.49% |
| CYP2C9 inhibition | - | 0.7376 | 73.76% |
| CYP2C19 inhibition | - | 0.9001 | 90.01% |
| CYP2D6 inhibition | - | 0.9484 | 94.84% |
| CYP1A2 inhibition | - | 0.5389 | 53.89% |
| CYP2C8 inhibition | + | 0.6284 | 62.84% |
| CYP inhibitory promiscuity | - | 0.8212 | 82.12% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8320 | 83.20% |
| Carcinogenicity (trinary) | Non-required | 0.6613 | 66.13% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9134 | 91.34% |
| Skin irritation | - | 0.6801 | 68.01% |
| Skin corrosion | - | 0.9735 | 97.35% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6483 | 64.83% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7061 | 70.61% |
| skin sensitisation | - | 0.9177 | 91.77% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6192 | 61.92% |
| Acute Oral Toxicity (c) | III | 0.5674 | 56.74% |
| Estrogen receptor binding | + | 0.8405 | 84.05% |
| Androgen receptor binding | + | 0.7380 | 73.80% |
| Thyroid receptor binding | + | 0.6815 | 68.15% |
| Glucocorticoid receptor binding | + | 0.8003 | 80.03% |
| Aromatase binding | + | 0.8438 | 84.38% |
| PPAR gamma | + | 0.7017 | 70.17% |
| Honey bee toxicity | - | 0.8583 | 85.83% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.34% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.56% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.08% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.38% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 86.96% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.67% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.06% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.86% | 93.99% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.96% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.94% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.32% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.07% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 80.36% | 97.50% |
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 | 10390076 |
| LOTUS | LTS0039065 |
| wikiData | Q75067675 |