1H-Cyclopropa[a]naphthalene, 1a,2,3,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1aR,7R,7aR,7bS)-(+)-
| Internal ID | 41b190f0-c20b-4e68-8775-ecba910bafa6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aristolane sesquiterpenoids |
| IUPAC Name | (7S,7aS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene |
| SMILES (Canonical) | CC1CCC=C2C1(C3C(C3(C)C)CC2)C |
| SMILES (Isomeric) | C[C@H]1CCC=C2[C@@]1(C3C(C3(C)C)CC2)C |
| InChI | InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3/t10-,12?,13?,15+/m0/s1 |
| InChI Key | MBIPADCEHSKJDQ-LAKVINJISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24 |
| Molecular Weight | 204.35 g/mol |
| Exact Mass | 204.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| .beta.-Gurjunene |
| (+)-Calarene |
| 1H-Cyclopropa[a]naphthalene, 1a,2,3,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, [1aR-(1a.alpha.,7.alpha.,7a.alpha.,7b.alpha.)]- |
| .delta.1(10)-Aristolene |
| .delta.-Aristol-1(10)-ene |
| 1(10)-Aristolene, (+)- |
| (+)-.delta.1(10)-Aristolene |
| MBIPADCEHSKJDQ-LAKVINJISA-N |
| (1aR,7R,7aR,7bS)-1,1,7,7a-Tetramethyl-1a,2,3,5,6,7,7a,7b-octahydro-1H-cyclopropa[a]naphthalene |
| (7S,7aS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene |
![2D Structure of 1H-Cyclopropa[a]naphthalene, 1a,2,3,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1aR,7R,7aR,7bS)-(+)-](https://plantaedb.com/storage/docs/compounds/2023/07/e80e9690-2449-11ee-bd91-f5102d7d0641.jpg "2D Structure of 1H-Cyclopropa[a]naphthalene, 1a,2,3,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1aR,7R,7aR,7bS)-(+)-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.8713 | 87.13% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.6549 | 65.49% |
| OATP2B1 inhibitior | - | 0.8493 | 84.93% |
| OATP1B1 inhibitior | + | 0.9308 | 93.08% |
| OATP1B3 inhibitior | + | 0.9051 | 90.51% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9207 | 92.07% |
| P-glycoprotein inhibitior | - | 0.8865 | 88.65% |
| P-glycoprotein substrate | - | 0.8702 | 87.02% |
| CYP3A4 substrate | - | 0.5238 | 52.38% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.7441 | 74.41% |
| CYP3A4 inhibition | - | 0.8955 | 89.55% |
| CYP2C9 inhibition | - | 0.6840 | 68.40% |
| CYP2C19 inhibition | - | 0.5846 | 58.46% |
| CYP2D6 inhibition | - | 0.9232 | 92.32% |
| CYP1A2 inhibition | - | 0.7515 | 75.15% |
| CYP2C8 inhibition | - | 0.6662 | 66.62% |
| CYP inhibitory promiscuity | - | 0.5245 | 52.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5141 | 51.41% |
| Eye corrosion | - | 0.9695 | 96.95% |
| Eye irritation | - | 0.7308 | 73.08% |
| Skin irritation | - | 0.6219 | 62.19% |
| Skin corrosion | - | 0.9530 | 95.30% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4181 | 41.81% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5051 | 50.51% |
| skin sensitisation | + | 0.7393 | 73.93% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7210 | 72.10% |
| Acute Oral Toxicity (c) | III | 0.7417 | 74.17% |
| Estrogen receptor binding | - | 0.8131 | 81.31% |
| Androgen receptor binding | - | 0.4946 | 49.46% |
| Thyroid receptor binding | - | 0.7537 | 75.37% |
| Glucocorticoid receptor binding | - | 0.7539 | 75.39% |
| Aromatase binding | - | 0.6202 | 62.02% |
| PPAR gamma | - | 0.7383 | 73.83% |
| Honey bee toxicity | - | 0.8659 | 86.59% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.10% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.04% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.66% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.95% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.93% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.26% | 93.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.25% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.22% | 93.99% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.67% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.09% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.58% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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