(3S,4S,5S,8S,9R,10S,13R,14R,17R)-4-(3-hydroxypropyl)-5,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-1,2,4,6,7,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
Internal ID | 8fdd92cb-997a-4253-9374-da1d3f13a27f |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
IUPAC Name | (3S,4S,5S,8S,9R,10S,13R,14R,17R)-4-(3-hydroxypropyl)-5,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-1,2,4,6,7,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
SMILES (Canonical) | CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CCC(C4CCCO)(C(=C)C)O)C)C)C)C |
SMILES (Isomeric) | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@]4([C@@H]3CC[C@]([C@H]4CCCO)(C(=C)C)O)C)C)C)C |
InChI | InChI=1S/C30H52O2/c1-20(2)22-11-12-23-26(22,5)15-17-29(8)24-13-14-30(32,21(3)4)25(10-9-19-31)27(24,6)16-18-28(23,29)7/h20,22-25,31-32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-/m1/s1 |
InChI Key | MMVRRFYBKHIWCR-DANAYXJTSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H52O2 |
Molecular Weight | 444.70 g/mol |
Exact Mass | 444.396730897 g/mol |
Topological Polar Surface Area (TPSA) | 40.50 Ų |
XlogP | 8.70 |
There are no found synonyms. |
![2D Structure of (3S,4S,5S,8S,9R,10S,13R,14R,17R)-4-(3-hydroxypropyl)-5,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-1,2,4,6,7,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol 2D Structure of (3S,4S,5S,8S,9R,10S,13R,14R,17R)-4-(3-hydroxypropyl)-5,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-1,2,4,6,7,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/7629af90-8666-11ee-9224-0d932f273cca.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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 | 98.53% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.62% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.50% | 96.09% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.87% | 82.69% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.82% | 96.38% |
CHEMBL2581 | P07339 | Cathepsin D | 92.19% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.76% | 94.45% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.72% | 92.88% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.37% | 96.61% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.91% | 92.86% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.58% | 95.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.30% | 95.89% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.04% | 97.29% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.96% | 100.00% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 85.74% | 95.36% |
CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 85.63% | 87.16% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 85.43% | 91.49% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.12% | 89.05% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.60% | 91.03% |
CHEMBL237 | P41145 | Kappa opioid receptor | 83.54% | 98.10% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 83.30% | 97.79% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.28% | 100.00% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.22% | 98.75% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.18% | 100.00% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.84% | 95.83% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.56% | 95.17% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.20% | 91.24% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.12% | 93.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.65% | 97.09% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.64% | 95.38% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.58% | 95.89% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.07% | 96.47% |
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.
To see more specific details click the taxa you are interested in.
Euphorbia maculata |
PubChem | 162906491 |
LOTUS | LTS0026536 |
wikiData | Q105168120 |