(2S,4aR,4bR,8R,8aR)-2,4b,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,8-dicarboxylic acid
PubChem CID: 162947737
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,4aR,4bR,8R,8aR)-2,4b,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,8-dicarboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C19H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FZMONKRUPXQHKO-HDKDJTITSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -3.352 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.065 |
| Compound Name | (2S,4aR,4bR,8R,8aR)-2,4b,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,8-dicarboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 320.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1957598 |
| Inchi | InChI=1S/C19H28O4/c1-11-5-7-13-12(15(11)16(20)21)6-8-14-18(13,2)9-4-10-19(14,3)17(22)23/h11,13-14H,4-10H2,1-3H3,(H,20,21)(H,22,23)/t11-,13-,14+,18+,19+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2C(=C1C(=O)O)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alcea Rosea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Araiostegiella Perdurans (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Balanops Australiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Jenseni (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euonymus Tingens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Cornigera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Hylocomium Splendens (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Kokoona Reflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Maesa Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Millettia Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Monodora Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pinus Strobus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Pluchea Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Salacia Lehmbachii (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Salvia Yosgadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Sideritis Brevibracteata (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Sideroxylon Cubense (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Viguiera Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients