3-[[5-(3,4-dihydroxy-4-methylpentyl)-6-hydroxy-5,8a-dimethyl-1-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one
| Internal ID | f9248efe-4af5-4c70-9664-44029d86004f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3-[[5-(3,4-dihydroxy-4-methylpentyl)-6-hydroxy-5,8a-dimethyl-1-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H49NO4/c1-9-30(3,4)34-25-13-11-10-12-23(25)24(29(34)37)20-22-14-15-26-32(7,21(22)2)18-17-28(36)33(26,8)19-16-27(35)31(5,6)38/h9-13,22,24,26-28,35-36,38H,1-2,14-20H2,3-8H3 |
| InChI Key | FHMUMBXUKWMPHG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H49NO4 |
| Molecular Weight | 523.70 g/mol |
| Exact Mass | 523.36615904 g/mol |
| Topological Polar Surface Area (TPSA) | 81.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 6.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 3-[[5-(3,4-dihydroxy-4-methylpentyl)-6-hydroxy-5,8a-dimethyl-1-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/443985b0-7f83-11ee-ad05-7b1f5ce21cc9.jpg "2D Structure of 3-[[5-(3,4-dihydroxy-4-methylpentyl)-6-hydroxy-5,8a-dimethyl-1-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9730 | 97.30% |
| Caco-2 | - | 0.7576 | 75.76% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5685 | 56.85% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8344 | 83.44% |
| OATP1B3 inhibitior | + | 0.9252 | 92.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7322 | 73.22% |
| BSEP inhibitior | + | 0.9854 | 98.54% |
| P-glycoprotein inhibitior | + | 0.6364 | 63.64% |
| P-glycoprotein substrate | + | 0.5318 | 53.18% |
| CYP3A4 substrate | + | 0.7054 | 70.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8253 | 82.53% |
| CYP3A4 inhibition | + | 0.7031 | 70.31% |
| CYP2C9 inhibition | - | 0.6716 | 67.16% |
| CYP2C19 inhibition | - | 0.6111 | 61.11% |
| CYP2D6 inhibition | - | 0.8660 | 86.60% |
| CYP1A2 inhibition | - | 0.6658 | 66.58% |
| CYP2C8 inhibition | + | 0.6057 | 60.57% |
| CYP inhibitory promiscuity | - | 0.5934 | 59.34% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5661 | 56.61% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9458 | 94.58% |
| Skin irritation | - | 0.7314 | 73.14% |
| Skin corrosion | - | 0.9161 | 91.61% |
| Ames mutagenesis | - | 0.6337 | 63.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7691 | 76.91% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5076 | 50.76% |
| skin sensitisation | - | 0.8375 | 83.75% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5510 | 55.10% |
| Acute Oral Toxicity (c) | III | 0.6085 | 60.85% |
| Estrogen receptor binding | + | 0.7280 | 72.80% |
| Androgen receptor binding | + | 0.7685 | 76.85% |
| Thyroid receptor binding | + | 0.6049 | 60.49% |
| Glucocorticoid receptor binding | + | 0.7393 | 73.93% |
| Aromatase binding | + | 0.7039 | 70.39% |
| PPAR gamma | + | 0.5671 | 56.71% |
| Honey bee toxicity | - | 0.7729 | 77.29% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 98.91% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.98% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.82% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.14% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.83% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.92% | 86.33% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 88.50% | 87.16% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.31% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.24% | 85.14% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.37% | 90.24% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.89% | 97.05% |
| CHEMBL5028 | O14672 | ADAM10 | 83.66% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.39% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.99% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.48% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.23% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.08% | 97.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.56% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.10% | 93.56% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.96% | 98.46% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.10% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78155909 |
| LOTUS | LTS0042498 |
| wikiData | Q103819013 |