(1aR,2S,3S,3aR,6aS,6bR)-3-hydroxy-2-(hydroxymethyl)-5,5,6b-trimethyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopropa[e]indene-1a-carbaldehyde
| Internal ID | 6f227dd6-7358-4be0-9c03-90a3a8f626c9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1aR,2S,3S,3aR,6aS,6bR)-3-hydroxy-2-(hydroxymethyl)-5,5,6b-trimethyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopropa[e]indene-1a-carbaldehyde |
| SMILES (Canonical) | CC1(CC2C(C1)C3(CC3(C(C2O)CO)C=O)C)C |
| SMILES (Isomeric) | C[C@]12C[C@]1([C@H]([C@H]([C@H]3[C@@H]2CC(C3)(C)C)O)CO)C=O |
| InChI | InChI=1S/C15H24O3/c1-13(2)4-9-10(5-13)14(3)7-15(14,8-17)11(6-16)12(9)18/h8-12,16,18H,4-7H2,1-3H3/t9-,10+,11+,12+,14-,15-/m1/s1 |
| InChI Key | VDOPCBXRANXPIB-YRLDTQBMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1aR,2S,3S,3aR,6aS,6bR)-3-hydroxy-2-(hydroxymethyl)-5,5,6b-trimethyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopropa[e]indene-1a-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/e4f405f0-8573-11ee-8672-1d19d0cf7910.jpg "2D Structure of (1aR,2S,3S,3aR,6aS,6bR)-3-hydroxy-2-(hydroxymethyl)-5,5,6b-trimethyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopropa[e]indene-1a-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.5600 | 56.00% |
| Blood Brain Barrier | + | 0.6885 | 68.85% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6060 | 60.60% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.9399 | 93.99% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8567 | 85.67% |
| BSEP inhibitior | - | 0.7683 | 76.83% |
| P-glycoprotein inhibitior | - | 0.9232 | 92.32% |
| P-glycoprotein substrate | - | 0.8471 | 84.71% |
| CYP3A4 substrate | + | 0.5089 | 50.89% |
| CYP2C9 substrate | - | 0.6198 | 61.98% |
| CYP2D6 substrate | - | 0.7165 | 71.65% |
| CYP3A4 inhibition | - | 0.8445 | 84.45% |
| CYP2C9 inhibition | - | 0.5704 | 57.04% |
| CYP2C19 inhibition | - | 0.7748 | 77.48% |
| CYP2D6 inhibition | - | 0.9317 | 93.17% |
| CYP1A2 inhibition | - | 0.6505 | 65.05% |
| CYP2C8 inhibition | - | 0.9018 | 90.18% |
| CYP inhibitory promiscuity | - | 0.8145 | 81.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6751 | 67.51% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.9744 | 97.44% |
| Skin irritation | - | 0.7201 | 72.01% |
| Skin corrosion | - | 0.9531 | 95.31% |
| Ames mutagenesis | + | 0.5022 | 50.22% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5711 | 57.11% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7478 | 74.78% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6624 | 66.24% |
| Acute Oral Toxicity (c) | III | 0.4964 | 49.64% |
| Estrogen receptor binding | - | 0.5577 | 55.77% |
| Androgen receptor binding | + | 0.6117 | 61.17% |
| Thyroid receptor binding | - | 0.5055 | 50.55% |
| Glucocorticoid receptor binding | - | 0.5353 | 53.53% |
| Aromatase binding | + | 0.6088 | 60.88% |
| PPAR gamma | - | 0.7847 | 78.47% |
| Honey bee toxicity | - | 0.8724 | 87.24% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9738 | 97.38% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.50% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.36% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.15% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.99% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.37% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.46% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.75% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.48% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.96% | 93.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.91% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.85% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.79% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101712130 |
| LOTUS | LTS0095082 |
| wikiData | Q105284297 |