(1S,3S,4R,5S)-1-[(1S)-2-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxyphenoxy]ethyl]-3-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)-7-methoxy-2-oxaspiro[4.5]deca-6,9-dien-8-one
PubChem CID: 162980641
Connections displayed (default: 10).
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| Topological Polar Surface Area | 144.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3S,4R,5S)-1-[(1S)-2-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxyphenoxy]ethyl]-3-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)-7-methoxy-2-oxaspiro[4.5]deca-6,9-dien-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C30H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SZQZJNSCXOAEEV-QGFFCPEYSA-N |
| Fcsp3 | 0.4333333333333333 |
| Logs | -4.153 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.312 |
| Compound Name | (1S,3S,4R,5S)-1-[(1S)-2-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxyphenoxy]ethyl]-3-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)-7-methoxy-2-oxaspiro[4.5]deca-6,9-dien-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.264469600000003 |
| Inchi | InChI=1S/C30H36O10/c1-36-24-14-19(7-8-21(24)34)28-20(16-32)30(11-10-22(35)26(15-30)38-3)29(40-28)27(17-33)39-23-9-6-18(5-4-12-31)13-25(23)37-2/h6-11,13-15,20,27-29,31-34H,4-5,12,16-17H2,1-3H3/t20-,27+,28-,29-,30-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CCCO)O[C@@H](CO)[C@@H]2[C@@]3(C=CC(=O)C(=C3)OC)[C@@H]([C@H](O2)C4=CC(=C(C=C4)O)OC)CO |
| Nring | 5.0 |
| 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