Astraodoric acid B
| Internal ID | b78423f2-c96d-423f-b4d0-5be773f4a234 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,6S)-5-hydroxy-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(CC=C(C)C(=O)O)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(C/C=C(\C)/C(=O)O)O |
| InChI | InChI=1S/C30H46O4/c1-18(26(33)34)8-10-23(31)19(2)20-12-16-30(7)22-9-11-24-27(3,4)25(32)14-15-28(24,5)21(22)13-17-29(20,30)6/h8,19-20,23-24,31H,9-17H2,1-7H3,(H,33,34)/b18-8+/t19-,20+,23?,24?,28+,29+,30-/m0/s1 |
| InChI Key | DAWUBVGAAHCLBD-GRDZBGGZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | - | 0.5798 | 57.98% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8468 | 84.68% |
| OATP2B1 inhibitior | - | 0.7176 | 71.76% |
| OATP1B1 inhibitior | + | 0.7866 | 78.66% |
| OATP1B3 inhibitior | - | 0.2126 | 21.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8309 | 83.09% |
| P-glycoprotein inhibitior | + | 0.5853 | 58.53% |
| P-glycoprotein substrate | - | 0.7275 | 72.75% |
| CYP3A4 substrate | + | 0.6300 | 63.00% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8201 | 82.01% |
| CYP2C9 inhibition | - | 0.9431 | 94.31% |
| CYP2C19 inhibition | - | 0.9722 | 97.22% |
| CYP2D6 inhibition | - | 0.9518 | 95.18% |
| CYP1A2 inhibition | - | 0.9305 | 93.05% |
| CYP2C8 inhibition | + | 0.5186 | 51.86% |
| CYP inhibitory promiscuity | - | 0.8725 | 87.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6881 | 68.81% |
| Eye corrosion | - | 0.9958 | 99.58% |
| Eye irritation | - | 0.9363 | 93.63% |
| Skin irritation | + | 0.7614 | 76.14% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4262 | 42.62% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6560 | 65.60% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7561 | 75.61% |
| Acute Oral Toxicity (c) | III | 0.7302 | 73.02% |
| Estrogen receptor binding | + | 0.7852 | 78.52% |
| Androgen receptor binding | + | 0.7402 | 74.02% |
| Thyroid receptor binding | + | 0.6877 | 68.77% |
| Glucocorticoid receptor binding | + | 0.8374 | 83.74% |
| Aromatase binding | + | 0.8263 | 82.63% |
| PPAR gamma | + | 0.6640 | 66.40% |
| Honey bee toxicity | - | 0.8535 | 85.35% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.01% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.27% | 91.11% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 93.13% | 95.69% |
| CHEMBL240 | Q12809 | HERG | 90.25% | 89.76% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.51% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.34% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.70% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.28% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.98% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.74% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.91% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.84% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.08% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.59% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.11% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.73% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.61% | 82.69% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.25% | 90.08% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.23% | 98.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.57% | 85.30% |
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 | 139583560 |
| LOTUS | LTS0184861 |
| wikiData | Q75063928 |