(2S)-2-[[5-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID: 163044499
Connections displayed (default: 10).
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| Topological Polar Surface Area | 222.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S)-2-[[5-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C37H52N4O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHBXSEJUUXUOLE-OYOWPSGPSA-N |
| Fcsp3 | 0.7297297297297297 |
| Logs | -4.15 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.341 |
| Compound Name | (2S)-2-[[5-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.368 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 712.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.479673023529413 |
| Inchi | InChI=1S/C37H52N4O10/c1-20(42)49-31-30(21-9-12-28(44)48-19-21)36(3)16-14-24-25(37(36)32(31)51-37)11-10-22-18-23(13-15-35(22,24)2)50-29(45)8-4-7-27(43)41-26(33(46)47)6-5-17-40-34(38)39/h9,12,19,22-26,30-32H,4-8,10-11,13-18H2,1-3H3,(H,41,43)(H,46,47)(H4,38,39,40)/t22-,23+,24+,25-,26+,30+,31-,32-,35+,36-,37-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)OC(=O)CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C)C)C6=COC(=O)C=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Oranensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aruncus Dioicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cabucala Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centaurea Amara (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Halimeda Macroloba (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Haplopappus Venetus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients