(2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid
PubChem CID: 163070148
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 241.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C38H56N4O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXMBOTQJXJGDRS-QGBSCAKCSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -3.32 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.326 |
| Compound Name | (2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 728.4 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.4 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 728.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.300565415384618 |
| Inchi | InChI=1S/C38H56N4O10/c1-35-16-13-27-28(38(35,50)19-15-26(35)24-10-11-31(45)51-22-24)14-18-37(49)21-25(12-17-36(27,37)23-43)52-32(46)9-5-3-2-4-8-30(44)42-29(33(47)48)7-6-20-41-34(39)40/h10-11,22-23,25-29,49-50H,2-9,12-21H2,1H3,(H,42,44)(H,47,48)(H4,39,40,41)/t25-,26+,27-,28+,29-,35+,36-,37-,38-/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)CCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C=O)O |
| Nring | 5.0 |
| 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 Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients