Segetalin E
PubChem CID: 177316
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| Compound Synonyms | Segetalin E, Vaccarin C, 177602-12-9, cyclo(-Gly-Tyr-Val-Pro-Leu-Trp-Pro-), (3S,6S,9S,15S,18S,24S)-18-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone, DTXSID60170354, Cyclo(glycyl-L-tyrosyl-L-valyl-L-prolyl-L-leucyl-L-tryptophyl-L-prolyl), (3S,6S,9S,15S,18S,24S)-18-((4-hydroxyphenyl)methyl)-3-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo(22.3.0.09,13)heptacosane-2,5,8,14,17,20,23-heptone, DTXCID8092845, cyclo(glycyl-tyrosyl-valyl-prolyl-leucyl-tryptophyl-prolyl) |
|---|---|
| Topological Polar Surface Area | 222.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,6S,9S,15S,18S,24S)-18-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C43H56N8O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFLNHBDSHKCNNW-OPGKZIRUSA-N |
| Fcsp3 | 0.5116279069767442 |
| Logs | -4.647 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.576 |
| Compound Name | Segetalin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 812.422 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 812.422 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 813.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.94554339322034 |
| Inchi | InChI=1S/C43H56N8O8/c1-24(2)19-31-38(54)48-33(21-27-22-44-30-10-6-5-9-29(27)30)42(58)50-17-7-11-34(50)40(56)45-23-36(53)46-32(20-26-13-15-28(52)16-14-26)39(55)49-37(25(3)4)43(59)51-18-8-12-35(51)41(57)47-31/h5-6,9-10,13-16,22,24-25,31-35,37,44,52H,7-8,11-12,17-21,23H2,1-4H3,(H,45,56)(H,46,53)(H,47,57)(H,48,54)(H,49,55)/t31-,32-,33-,34-,35-,37-/m0/s1 |
| Smiles | CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)C(C)C)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients