Hericinoid C
| Internal ID | e25d8f9a-277c-48ae-a7ca-ffbabcdb6ef5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,5S,6R,8R,11S,14R,15S,17S,20S,22R,24R,25R)-11,14-dimethyl-8-propan-2-yl-7,16,18,21,23-pentaoxaoctacyclo[13.10.0.02,22.05,14.06,8.06,11.017,25.020,24]pentacos-2-ene-20,25-diol |
| SMILES (Canonical) | CC(C)C12CCC3(C1(O2)C4CC=C5C6C(C4(CC3)C)OC7C6(C8C(CO7)(OC5O8)O)O)C |
| SMILES (Isomeric) | CC(C)[C@]12CC[C@]3([C@]1(O2)[C@H]4CC=C5[C@@H]6[C@@H]([C@@]4(CC3)C)O[C@H]7[C@@]6([C@@H]8[C@](CO7)(O[C@H]5O8)O)O)C |
| InChI | InChI=1S/C25H34O7/c1-12(2)22-10-8-20(3)7-9-21(4)14(25(20,22)32-22)6-5-13-15-16(21)29-19-24(15,27)18-23(26,11-28-19)31-17(13)30-18/h5,12,14-19,26-27H,6-11H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,21+,22+,23-,24+,25+/m0/s1 |
| InChI Key | XPTGXACWWRPFOA-ZHQAIRAXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O7 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (1R,5S,6R,8R,11S,14R,15S,17S,20S,22R,24R,25R)-11,14-dimethyl-8-propan-2-yl-7,16,18,21,23-pentaoxaoctacyclo[13.10.0.02,22.05,14.06,8.06,11.017,25.020,24]pentacos-2-ene-20,25-diol |
| (1R,5S,6R,8R,11S,14R,15S,17S,20S,22R,24R,25R)-11,14-dimethyl-8-propan-2-yl-7,16,18,21,23-pentaoxaoctacyclo(13.10.0.02,22.05,14.06,8.06,11.017,25.020,24)pentacos-2-ene-20,25-diol |
| RefChem:145795 |
| CHEBI:215223 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9430 | 94.30% |
| Caco-2 | - | 0.6833 | 68.33% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6436 | 64.36% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8604 | 86.04% |
| OATP1B3 inhibitior | + | 0.9764 | 97.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5615 | 56.15% |
| P-glycoprotein inhibitior | - | 0.6503 | 65.03% |
| P-glycoprotein substrate | - | 0.5403 | 54.03% |
| CYP3A4 substrate | + | 0.6798 | 67.98% |
| CYP2C9 substrate | - | 0.5891 | 58.91% |
| CYP2D6 substrate | - | 0.8175 | 81.75% |
| CYP3A4 inhibition | - | 0.9334 | 93.34% |
| CYP2C9 inhibition | - | 0.8113 | 81.13% |
| CYP2C19 inhibition | - | 0.8818 | 88.18% |
| CYP2D6 inhibition | - | 0.9012 | 90.12% |
| CYP1A2 inhibition | - | 0.7989 | 79.89% |
| CYP2C8 inhibition | + | 0.5444 | 54.44% |
| CYP inhibitory promiscuity | - | 0.9166 | 91.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4813 | 48.13% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9396 | 93.96% |
| Skin irritation | - | 0.6029 | 60.29% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3908 | 39.08% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5905 | 59.05% |
| skin sensitisation | - | 0.8195 | 81.95% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5086 | 50.86% |
| Acute Oral Toxicity (c) | III | 0.5831 | 58.31% |
| Estrogen receptor binding | + | 0.7046 | 70.46% |
| Androgen receptor binding | + | 0.7683 | 76.83% |
| Thyroid receptor binding | + | 0.6874 | 68.74% |
| Glucocorticoid receptor binding | + | 0.6698 | 66.98% |
| Aromatase binding | + | 0.7410 | 74.10% |
| PPAR gamma | + | 0.7084 | 70.84% |
| Honey bee toxicity | - | 0.8036 | 80.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9374 | 93.74% |
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 | 98.33% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.95% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.17% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.85% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.95% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.54% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.81% | 95.93% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.08% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.51% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.45% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.24% | 90.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.17% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.07% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.90% | 97.28% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.94% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.67% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.39% | 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 | 146683983 |
| LOTUS | LTS0207168 |
| wikiData | Q105338994 |