(3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3b,4,5,5a,6,7,8,9,9a,9b,10,11-dodecahydrophenanthro[1,2-c]furan
| Internal ID | fef96cdd-1fa4-4026-824d-7f30cb1a992c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | (3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-4H-naphtho[2,1-e][2]benzofuran |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CCC4=COC=C43)C)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CCC4=COC=C43)C)(C)C |
| InChI | InChI=1S/C20H30O/c1-18(2)9-5-10-20(4)16(18)8-11-19(3)15-13-21-12-14(15)6-7-17(19)20/h12-13,16-17H,5-11H2,1-4H3/t16-,17-,19-,20-/m0/s1 |
| InChI Key | YMOPWLIPDPZTLZ-ZULIPRJHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.73 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| spongia-13(16),14-diene |
| (-)-spongia-13(16),14-diene |
| BDBM50261359 |
| (3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3b,4,5,5a,6,7,8,9,9a,9b,10,11-dodecahydrophenanthro[1,2-c]furan |
![2D Structure of (3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3b,4,5,5a,6,7,8,9,9a,9b,10,11-dodecahydrophenanthro[1,2-c]furan](https://plantaedb.com/storage/docs/compounds/2023/11/dc9f0540-8627-11ee-9974-cf2346f07ece.jpg "2D Structure of (3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3b,4,5,5a,6,7,8,9,9a,9b,10,11-dodecahydrophenanthro[1,2-c]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.9252 | 92.52% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4664 | 46.64% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.8776 | 87.76% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7258 | 72.58% |
| P-glycoprotein inhibitior | - | 0.7518 | 75.18% |
| P-glycoprotein substrate | - | 0.9126 | 91.26% |
| CYP3A4 substrate | + | 0.5666 | 56.66% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.6570 | 65.70% |
| CYP3A4 inhibition | - | 0.9218 | 92.18% |
| CYP2C9 inhibition | - | 0.7084 | 70.84% |
| CYP2C19 inhibition | + | 0.6284 | 62.84% |
| CYP2D6 inhibition | - | 0.8564 | 85.64% |
| CYP1A2 inhibition | - | 0.7030 | 70.30% |
| CYP2C8 inhibition | - | 0.6363 | 63.63% |
| CYP inhibitory promiscuity | - | 0.6081 | 60.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.4567 | 45.67% |
| Eye corrosion | - | 0.9332 | 93.32% |
| Eye irritation | - | 0.8946 | 89.46% |
| Skin irritation | - | 0.7360 | 73.60% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7927 | 79.27% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5709 | 57.09% |
| skin sensitisation | + | 0.4742 | 47.42% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7078 | 70.78% |
| Acute Oral Toxicity (c) | III | 0.6627 | 66.27% |
| Estrogen receptor binding | + | 0.6696 | 66.96% |
| Androgen receptor binding | + | 0.5742 | 57.42% |
| Thyroid receptor binding | + | 0.6427 | 64.27% |
| Glucocorticoid receptor binding | + | 0.6633 | 66.33% |
| Aromatase binding | + | 0.6817 | 68.17% |
| PPAR gamma | - | 0.5272 | 52.72% |
| Honey bee toxicity | - | 0.8645 | 86.45% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 94.57% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.38% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.24% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.33% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.41% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.03% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.27% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.25% | 93.99% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.04% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.72% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.39% | 93.04% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.14% | 97.93% |
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 | 10968137 |
| LOTUS | LTS0165057 |
| wikiData | Q105350675 |