3a,5a,7a,11b,13a-pentamethyl-8-methylidene-3-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
| Internal ID | 154fa22b-434e-4c69-a51d-091d6487dc04 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | 3a,5a,7a,11b,13a-pentamethyl-8-methylidene-3-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O/c1-19(2)21-9-11-24-27(21,5)15-17-30(8)25-13-14-26(4)20(3)22(31)10-12-23(26)28(25,6)16-18-29(24,30)7/h19,21-25,31H,3,9-18H2,1-2,4-8H3 |
| InChI Key | GOHXAAXKRYUNHC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 8.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3a,5a,7a,11b,13a-pentamethyl-8-methylidene-3-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol](https://plantaedb.com/storage/docs/compounds/2023/11/52543c60-8649-11ee-9a0d-cbe7e50a5e09.jpg "2D Structure of 3a,5a,7a,11b,13a-pentamethyl-8-methylidene-3-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | - | 0.5570 | 55.70% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5245 | 52.45% |
| OATP2B1 inhibitior | - | 0.7195 | 71.95% |
| OATP1B1 inhibitior | + | 0.9176 | 91.76% |
| OATP1B3 inhibitior | - | 0.4733 | 47.33% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6071 | 60.71% |
| P-glycoprotein inhibitior | - | 0.7439 | 74.39% |
| P-glycoprotein substrate | - | 0.8160 | 81.60% |
| CYP3A4 substrate | + | 0.5818 | 58.18% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8441 | 84.41% |
| CYP2C9 inhibition | - | 0.8200 | 82.00% |
| CYP2C19 inhibition | - | 0.7320 | 73.20% |
| CYP2D6 inhibition | - | 0.9506 | 95.06% |
| CYP1A2 inhibition | - | 0.8619 | 86.19% |
| CYP2C8 inhibition | - | 0.8560 | 85.60% |
| CYP inhibitory promiscuity | - | 0.7562 | 75.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5755 | 57.55% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8476 | 84.76% |
| Skin irritation | + | 0.6818 | 68.18% |
| Skin corrosion | - | 0.9425 | 94.25% |
| Ames mutagenesis | - | 0.7244 | 72.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5784 | 57.84% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6334 | 63.34% |
| skin sensitisation | + | 0.6096 | 60.96% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7208 | 72.08% |
| Acute Oral Toxicity (c) | III | 0.8578 | 85.78% |
| Estrogen receptor binding | + | 0.8413 | 84.13% |
| Androgen receptor binding | + | 0.7183 | 71.83% |
| Thyroid receptor binding | + | 0.6027 | 60.27% |
| Glucocorticoid receptor binding | + | 0.8168 | 81.68% |
| Aromatase binding | + | 0.6958 | 69.58% |
| PPAR gamma | - | 0.5157 | 51.57% |
| Honey bee toxicity | - | 0.6403 | 64.03% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.18% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.64% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.07% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.04% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.11% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.79% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.30% | 94.45% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.83% | 91.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.23% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.68% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.40% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.33% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.22% | 95.93% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 83.09% | 87.16% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.86% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.87% | 97.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.75% | 99.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.01% | 91.11% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 80.83% | 95.52% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.19% | 92.88% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.01% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75104654 |
| LOTUS | LTS0210163 |
| wikiData | Q105013957 |