Inonotsutriol C
| Internal ID | dddabcd0-cfcf-45c6-9c7c-8cf27361b17f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5R,10S,13R,14R,17R)-17-[(1R,2R,3S)-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC1(C(CCC2(C1CC=C3C2=CCC4(C3(CCC4C5CCC(C5O)C(C)(C)O)C)C)C)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1CC=C3C2=CC[C@]4([C@]3(CC[C@@H]4[C@H]5CC[C@@H]([C@@H]5O)C(C)(C)O)C)C)(C)C)O |
| InChI | InChI=1S/C30H48O3/c1-26(2)23-11-10-21-20(28(23,5)15-14-24(26)31)13-17-29(6)19(12-16-30(21,29)7)18-8-9-22(25(18)32)27(3,4)33/h10,13,18-19,22-25,31-33H,8-9,11-12,14-17H2,1-7H3/t18-,19-,22+,23+,24+,25-,28-,29-,30+/m1/s1 |
| InChI Key | LCMUZLICFQYVKW-UFZMFPMGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.03 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (3S,5R,10S,13R,14R,17R)-17-[(1R,2R,3S)-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| (3S,5R,10S,13R,14R,17R)-17-((1R,2R,3S)-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl)-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-3-ol |
| RefChem:148336 |
| CHEBI:205526 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.6089 | 60.89% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6252 | 62.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9303 | 93.03% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.5808 | 58.08% |
| P-glycoprotein inhibitior | - | 0.6274 | 62.74% |
| P-glycoprotein substrate | - | 0.6675 | 66.75% |
| CYP3A4 substrate | + | 0.6824 | 68.24% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.7741 | 77.41% |
| CYP3A4 inhibition | - | 0.8966 | 89.66% |
| CYP2C9 inhibition | - | 0.8397 | 83.97% |
| CYP2C19 inhibition | - | 0.8127 | 81.27% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.8586 | 85.86% |
| CYP2C8 inhibition | + | 0.6723 | 67.23% |
| CYP inhibitory promiscuity | - | 0.6610 | 66.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5189 | 51.89% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9546 | 95.46% |
| Skin irritation | + | 0.5164 | 51.64% |
| Skin corrosion | - | 0.9427 | 94.27% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7892 | 78.92% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5076 | 50.76% |
| skin sensitisation | - | 0.6873 | 68.73% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.8056 | 80.56% |
| Acute Oral Toxicity (c) | I | 0.7253 | 72.53% |
| Estrogen receptor binding | + | 0.8100 | 81.00% |
| Androgen receptor binding | + | 0.7724 | 77.24% |
| Thyroid receptor binding | + | 0.6860 | 68.60% |
| Glucocorticoid receptor binding | + | 0.8000 | 80.00% |
| Aromatase binding | + | 0.6653 | 66.53% |
| PPAR gamma | - | 0.4942 | 49.42% |
| Honey bee toxicity | - | 0.7654 | 76.54% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7111 | 71.11% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 | 96.25% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.40% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.07% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.85% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.17% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.47% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.35% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.81% | 92.94% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.79% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.73% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.57% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.18% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.62% | 91.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.48% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.58% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.53% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102520590 |
| LOTUS | LTS0202639 |
| wikiData | Q77425045 |