(1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4,9-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
| Internal ID | 7633d7ed-c68b-43a7-8a85-9d81663c2903 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4,9-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C(=O)O |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]2O)C)C)(C)C)O)C)C(=O)O |
| InChI | InChI=1S/C30H48O4/c1-17(2)18-10-15-30(25(33)34)23(32)16-29(7)19(24(18)30)8-9-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20-,21+,22-,23-,24+,27-,28+,29+,30-/m0/s1 |
| InChI Key | INZNDYMBKAHLKV-SWRHGBPDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4,9-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/07/e995b9f0-26c6-11ee-ae36-33044bcb6187.jpg "2D Structure of (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4,9-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.6375 | 63.75% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6987 | 69.87% |
| OATP2B1 inhibitior | - | 0.5740 | 57.40% |
| OATP1B1 inhibitior | + | 0.9096 | 90.96% |
| OATP1B3 inhibitior | - | 0.7413 | 74.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | - | 0.4806 | 48.06% |
| P-glycoprotein inhibitior | - | 0.8442 | 84.42% |
| P-glycoprotein substrate | - | 0.7603 | 76.03% |
| CYP3A4 substrate | + | 0.6888 | 68.88% |
| CYP2C9 substrate | - | 0.8404 | 84.04% |
| CYP2D6 substrate | - | 0.8509 | 85.09% |
| CYP3A4 inhibition | - | 0.8516 | 85.16% |
| CYP2C9 inhibition | - | 0.8268 | 82.68% |
| CYP2C19 inhibition | - | 0.8875 | 88.75% |
| CYP2D6 inhibition | - | 0.9578 | 95.78% |
| CYP1A2 inhibition | - | 0.8604 | 86.04% |
| CYP2C8 inhibition | - | 0.5704 | 57.04% |
| CYP inhibitory promiscuity | - | 0.9104 | 91.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6353 | 63.53% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9028 | 90.28% |
| Skin irritation | + | 0.6699 | 66.99% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5752 | 57.52% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.8323 | 83.23% |
| skin sensitisation | - | 0.6364 | 63.64% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7646 | 76.46% |
| Acute Oral Toxicity (c) | I | 0.8319 | 83.19% |
| Estrogen receptor binding | + | 0.7223 | 72.23% |
| Androgen receptor binding | + | 0.7766 | 77.66% |
| Thyroid receptor binding | + | 0.6083 | 60.83% |
| Glucocorticoid receptor binding | + | 0.6872 | 68.72% |
| Aromatase binding | + | 0.6722 | 67.22% |
| PPAR gamma | + | 0.6354 | 63.54% |
| Honey bee toxicity | - | 0.7254 | 72.54% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 94.63% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.99% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.48% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.44% | 91.19% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 86.56% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.78% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.37% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.37% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.52% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.15% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.60% | 97.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.25% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.01% | 98.10% |
| CHEMBL5028 | O14672 | ADAM10 | 80.58% | 97.50% |
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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| PubChem | 21604188 |
| NPASS | NPC230929 |
| LOTUS | LTS0270040 |
| wikiData | Q105116542 |