16-demethylrifamycin W hemiacetal
| Internal ID | 72cd27a4-08d1-4102-91ff-21ad98dc4a17 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | (1S,2Z,16Z,18E,20S,21S,22R,23S,24S,25R,28R,29S)-6,8,21,23,27,28-hexahydroxy-3,7,20,22,24,29-hexamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone |
| SMILES (Canonical) | CC1C=CC=CC(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)C(=CC4C(C(C(C(C(C(C1O)C)O)C)OC4O)C)O)C |
| SMILES (Isomeric) | C[C@H]1/C=C/C=C\C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C\[C@H]4[C@@H]([C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@H]1O)C)O)C)OC4O)C)O)/C |
| InChI | InChI=1S/C34H41NO11/c1-13-9-7-8-10-22(37)35-20-12-21(36)23-24(30(42)16(4)31(43)25(23)32(20)44)27(39)14(2)11-19-29(41)18(6)33(46-34(19)45)17(5)28(40)15(3)26(13)38/h7-13,15,17-19,26,28-29,33-34,38,40-43,45H,1-6H3,(H,35,37)/b9-7+,10-8-,14-11-/t13-,15+,17-,18-,19-,26-,28-,29+,33+,34?/m0/s1 |
| InChI Key | BYHWBALUXLILRL-YVEAHYGRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H41NO11 |
| Molecular Weight | 639.70 g/mol |
| Exact Mass | 639.26796112 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9590 | 95.90% |
| Caco-2 | - | 0.8423 | 84.23% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5312 | 53.12% |
| OATP2B1 inhibitior | + | 0.5863 | 58.63% |
| OATP1B1 inhibitior | + | 0.7861 | 78.61% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8504 | 85.04% |
| P-glycoprotein inhibitior | + | 0.6475 | 64.75% |
| P-glycoprotein substrate | + | 0.5510 | 55.10% |
| CYP3A4 substrate | + | 0.6860 | 68.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8785 | 87.85% |
| CYP3A4 inhibition | - | 0.8389 | 83.89% |
| CYP2C9 inhibition | - | 0.7140 | 71.40% |
| CYP2C19 inhibition | - | 0.6866 | 68.66% |
| CYP2D6 inhibition | - | 0.8920 | 89.20% |
| CYP1A2 inhibition | - | 0.6716 | 67.16% |
| CYP2C8 inhibition | - | 0.5575 | 55.75% |
| CYP inhibitory promiscuity | - | 0.7056 | 70.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9418 | 94.18% |
| Carcinogenicity (trinary) | Danger | 0.4705 | 47.05% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9244 | 92.44% |
| Skin irritation | - | 0.7927 | 79.27% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | + | 0.6863 | 68.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6728 | 67.28% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8495 | 84.95% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6594 | 65.94% |
| Acute Oral Toxicity (c) | III | 0.5672 | 56.72% |
| Estrogen receptor binding | + | 0.7512 | 75.12% |
| Androgen receptor binding | + | 0.7413 | 74.13% |
| Thyroid receptor binding | + | 0.5404 | 54.04% |
| Glucocorticoid receptor binding | + | 0.6908 | 69.08% |
| Aromatase binding | - | 0.4904 | 49.04% |
| PPAR gamma | + | 0.7483 | 74.83% |
| Honey bee toxicity | - | 0.7701 | 77.01% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8384 | 83.84% |
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 | 98.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.29% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.60% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.36% | 99.23% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.35% | 95.64% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.81% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.75% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.77% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.96% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.72% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.56% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.73% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.64% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.97% | 90.00% |
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 | 146683595 |
| LOTUS | LTS0172407 |
| wikiData | Q104949334 |