2-[(1R,2S,4R,6S,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-12,14-dihydroxy-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetic acid
PubChem CID: 163018012
Connections displayed (default: 10).
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | 2-[(1R,2S,4R,6S,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-12,14-dihydroxy-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C26H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QMEMRUDWBPMCGJ-NGKLVTAKSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.973 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.8 |
| Compound Name | 2-[(1R,2S,4R,6S,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-12,14-dihydroxy-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3909374121212137 |
| Inchi | InChI=1S/C26H34O7/c1-12-14(13-5-6-31-10-13)7-15-20(12)26(4)16(8-19(29)30)25(3)18(28)9-17(27)24(2)11-32-21(22(24)25)23(26)33-15/h5-6,10,14-18,21-23,27-28H,7-9,11H2,1-4H3,(H,29,30)/t14-,15+,16+,17+,18-,21+,22-,23+,24+,25-,26+/m0/s1 |
| Smiles | CC1=C2[C@@H](C[C@@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@]5([C@H](C[C@H]([C@@]6([C@@H]5[C@H]4OC6)C)O)O)C)CC(=O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Sinaica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cleome Pungens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Daphniphyllum Angustifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Goniothalamus Giganteus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Marcetella Moquiniana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Melia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Melochia Corchorifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Phalaenopsis Schilleriana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Stachys Palustris (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Walsura Piscidia (Plant) Rel Props:Source_db:cmaup_ingredients