Baculiferin B
| Internal ID | 2538fa26-ac74-44dc-ad11-0a86d27844ec |
| Taxonomy | Benzenoids > Naphthalenes > Phenylnaphthalenes |
| IUPAC Name | [5-[14-(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3,5,7,10,13,16,18,20-nonaen-10-yl]-2-hydroxyphenyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H27NO14S/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)27(45)11-18)39(50)23-15-30(48)28(46)13-21(23)35(37)36-22-14-29(47)31(49)16-24(22)40(51)34(38(36)41)19-4-8-26(44)32(12-19)55-56(52,53)54/h1-8,11-16,42-49H,9-10H2,(H,52,53,54) |
| InChI Key | RSCDHCTUBRPIPB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H27NO14S |
| Molecular Weight | 777.70 g/mol |
| Exact Mass | 777.11522571 g/mol |
| Topological Polar Surface Area (TPSA) | 271.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 7 |
| CHEMBL1214279 |
| [5-[(3,4-dihydroxyphenyl)-tetrahydroxy-[2-(4-hydroxyphenyl)ethyl]-dioxo-[?]yl]-2-hydroxy-phenyl] hydrogen sulfate |
| 5-{8-(3,4-Dihydroxyphenyl)-2,3,11,12-tetrahydroxy-7-[2-(4-hydroxyphenyl)ethyl]-5,9-dioxo-7,9-dihydro-5H-dibenzo[c,g]carbazol-6-yl}-2-hydroxyphenyl hydrogen sulfate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8795 | 87.95% |
| Caco-2 | - | 0.9111 | 91.11% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4973 | 49.73% |
| OATP2B1 inhibitior | - | 0.5683 | 56.83% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6361 | 63.61% |
| BSEP inhibitior | + | 0.9536 | 95.36% |
| P-glycoprotein inhibitior | + | 0.7499 | 74.99% |
| P-glycoprotein substrate | - | 0.5705 | 57.05% |
| CYP3A4 substrate | + | 0.6419 | 64.19% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8230 | 82.30% |
| CYP3A4 inhibition | - | 0.7721 | 77.21% |
| CYP2C9 inhibition | - | 0.6058 | 60.58% |
| CYP2C19 inhibition | - | 0.6451 | 64.51% |
| CYP2D6 inhibition | - | 0.8142 | 81.42% |
| CYP1A2 inhibition | - | 0.6365 | 63.65% |
| CYP2C8 inhibition | + | 0.8180 | 81.80% |
| CYP inhibitory promiscuity | + | 0.7410 | 74.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.6138 | 61.38% |
| Carcinogenicity (trinary) | Non-required | 0.5643 | 56.43% |
| Eye corrosion | - | 0.9713 | 97.13% |
| Eye irritation | - | 0.8438 | 84.38% |
| Skin irritation | - | 0.7596 | 75.96% |
| Skin corrosion | - | 0.9021 | 90.21% |
| Ames mutagenesis | + | 0.5272 | 52.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4281 | 42.81% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8293 | 82.93% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8558 | 85.58% |
| Acute Oral Toxicity (c) | III | 0.5695 | 56.95% |
| Estrogen receptor binding | + | 0.8117 | 81.17% |
| Androgen receptor binding | + | 0.8673 | 86.73% |
| Thyroid receptor binding | - | 0.5253 | 52.53% |
| Glucocorticoid receptor binding | + | 0.6025 | 60.25% |
| Aromatase binding | - | 0.5620 | 56.20% |
| PPAR gamma | + | 0.6810 | 68.10% |
| Honey bee toxicity | - | 0.7097 | 70.97% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5750 | 57.50% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 | 98.71% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.00% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.77% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.76% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.19% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.07% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.03% | 96.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.98% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.05% | 94.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.74% | 91.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.56% | 99.15% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 90.05% | 95.53% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 89.07% | 91.76% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.25% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.84% | 89.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.48% | 80.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.14% | 94.45% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.96% | 95.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.36% | 99.17% |
| CHEMBL1795185 | Q58F21 | Bromodomain testis-specific protein | 83.74% | 89.76% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.06% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.95% | 98.59% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.32% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135936254 |
| LOTUS | LTS0262333 |
| wikiData | Q104994150 |