8-deacetylcyclocalopin B
| Internal ID | 249494cd-b963-49f7-aad8-7c8dc6cacd43 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | [(1'S,2R,2'S,3S,3aR,4S,7aS)-2,2'-dihydroxy-2,3',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O7/c1-8-5-6-17(14(12(8)19)23-10(3)18)11-9(2)7-22-15(20)13(11)24-16(17,4)21/h5,9,11-14,19,21H,6-7H2,1-4H3/t9-,11+,12+,13+,14-,16-,17+/m1/s1 |
| InChI Key | YCSRFLMEGDYMGX-DSFMCHPJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24O7 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.53 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| ((1'S,2R,2'S,3S,3aR,4S,7aS)-2,2'-dihydroxy-2,3',4-trimethyl-7-oxospiro(3a,4,5,7a-tetrahydrofuro(2,3-c)pyran-3,6'-cyclohex-3-ene)-1'-yl) acetate |
| (1S,2'r,3'AR,4's,5S,6S,7'as)-2',5-dihydroxy-2',4,4'-trimethyl-7'-oxo-2',3'a,4',5',7',7'a-hexahydrospiro(cyclohexane-1,3'-furo(2,3-c)pyra)-3-en-6-yl acetic acid |
| (1S,2'r,3'AR,4's,5S,6S,7'as)-2',5-dihydroxy-2',4,4'-trimethyl-7'-oxo-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-6-yl acetic acid |
| [(1'S,2R,2'S,3S,3aR,4S,7aS)-2,2'-dihydroxy-2,3',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate |
| RefChem:107037 |
| CHEMBL4175402 |
| CHEBI:208955 |
| [(1'S,2R,2'S,3S,3aR,4S,7aS)-2,2'-dihydroxy-2,3',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrouro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9693 | 96.93% |
| Caco-2 | - | 0.5373 | 53.73% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7910 | 79.10% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8966 | 89.66% |
| OATP1B3 inhibitior | + | 0.8364 | 83.64% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8364 | 83.64% |
| BSEP inhibitior | - | 0.9158 | 91.58% |
| P-glycoprotein inhibitior | - | 0.8044 | 80.44% |
| P-glycoprotein substrate | - | 0.6901 | 69.01% |
| CYP3A4 substrate | + | 0.6475 | 64.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8664 | 86.64% |
| CYP3A4 inhibition | - | 0.8519 | 85.19% |
| CYP2C9 inhibition | - | 0.8046 | 80.46% |
| CYP2C19 inhibition | - | 0.8768 | 87.68% |
| CYP2D6 inhibition | - | 0.9365 | 93.65% |
| CYP1A2 inhibition | - | 0.7628 | 76.28% |
| CYP2C8 inhibition | - | 0.6563 | 65.63% |
| CYP inhibitory promiscuity | - | 0.7492 | 74.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5358 | 53.58% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9298 | 92.98% |
| Skin irritation | - | 0.5650 | 56.50% |
| Skin corrosion | - | 0.9375 | 93.75% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6127 | 61.27% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5483 | 54.83% |
| skin sensitisation | - | 0.8345 | 83.45% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6195 | 61.95% |
| Acute Oral Toxicity (c) | I | 0.6565 | 65.65% |
| Estrogen receptor binding | + | 0.7986 | 79.86% |
| Androgen receptor binding | + | 0.6501 | 65.01% |
| Thyroid receptor binding | - | 0.5773 | 57.73% |
| Glucocorticoid receptor binding | + | 0.6206 | 62.06% |
| Aromatase binding | - | 0.5395 | 53.95% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7091 | 70.91% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 | 96.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.29% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.47% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.37% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.81% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.96% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.81% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.11% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.93% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.54% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.41% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.32% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.54% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 81.24% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.21% | 97.79% |
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 | 139589908 |
| LOTUS | LTS0050848 |
| wikiData | Q105346468 |