Tremulacinol
PubChem CID: 11341554
Connections displayed (default: 10).
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| Compound Synonyms | tremulacinol, ((2S,3R,4S,5S,6R)-2-(2-(((1S,6S)-1,6-dihydroxycyclohex-2-ene-1-carbonyl)oxymethyl)phenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl) benzoate, [(2S,3R,4S,5S,6R)-2-[2-[[(1S,6S)-1,6-dihydroxycyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate, CHEMBL463511 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 828.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-2-[2-[[(1S,6S)-1,6-dihydroxycyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C27H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMTVSRVEQGYRCZ-OSMBNHQVSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -3.232 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.617 |
| Compound Name | Tremulacinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 530.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.988145410526317 |
| Inchi | InChI=1S/C27H30O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19-23,25,28-31,34H,6,12,14-15H2/t19-,20+,21-,22+,23-,25-,27+/m1/s1 |
| Smiles | C1C[C@@H]([C@@](C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Cochinchinensis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Buchanania Cochinchinensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Cratoxylum Cochinchinense (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Dalbergia Cochinchinensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Desmos Cochinchinensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Dracaena Cochinchinensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Excoecaria Cochinchinensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Glycosmis Cochinchinensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Homalium Cochinchinensis (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Homalium Laurifolium (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Homalium Longifolium (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Macrosolen Cochinchinensis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Melodinus Cochinchinensis (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Momordica Cochinchinensis (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Mucuna Cochinchinensis (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Stemona Cochinchinensis (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Symplocos Cochinchinensis (Plant) Rel Props:Reference: