(5S)-1,3,4,8,10-pentahydroxy-11-(3-methylbut-2-enyl)-5-prop-1-en-2-yl-5,6-dihydrobenzo[c]xanthen-7-one
PubChem CID: 163026809
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-1,3,4,8,10-pentahydroxy-11-(3-methylbut-2-enyl)-5-prop-1-en-2-yl-5,6-dihydrobenzo[c]xanthen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C25H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLQHACOUEASQOY-ZDUSSCGKSA-N |
| Fcsp3 | 0.24 |
| Logs | -3.576 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.022 |
| Compound Name | (5S)-1,3,4,8,10-pentahydroxy-11-(3-methylbut-2-enyl)-5-prop-1-en-2-yl-5,6-dihydrobenzo[c]xanthen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.968852000000001 |
| Inchi | InChI=1S/C25H24O7/c1-10(2)5-6-12-15(26)8-17(28)21-22(30)14-7-13(11(3)4)19-20(25(14)32-24(12)21)16(27)9-18(29)23(19)31/h5,8-9,13,26-29,31H,3,6-7H2,1-2,4H3/t13-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=C([C@@H](C3)C(=C)C)C(=C(C=C4O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Sarrachoides (Plant) Rel Props:Source_db:cmaup_ingredients