11-[(E)-2-[(1S,5R)-5-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-1,3-dimethylcyclohex-3-en-1-yl]ethenyl]-1,3,8,10-tetrahydroxy-5-propan-2-ylidene-6H-benzo[c]xanthen-7-one
PubChem CID: 102090249
Connections displayed (default: 10).
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| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 11-[(E)-2-[(1S,5R)-5-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-1,3-dimethylcyclohex-3-en-1-yl]ethenyl]-1,3,8,10-tetrahydroxy-5-propan-2-ylidene-6H-benzo[c]xanthen-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.2 |
| Molecular Formula | C50H46O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBERTEPRJGSNKJ-ZXRYJGQHSA-N |
| Fcsp3 | 0.24 |
| Logs | -3.427 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.67 |
| Compound Name | 11-[(E)-2-[(1S,5R)-5-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-1,3-dimethylcyclohex-3-en-1-yl]ethenyl]-1,3,8,10-tetrahydroxy-5-propan-2-ylidene-6H-benzo[c]xanthen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 838.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 838.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 838.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -11.13815268387097 |
| Inchi | InChI=1S/C50H46O12/c1-22(2)7-9-30-44(59)43-39(58)19-37(56)40(49(43)61-46(30)28-10-8-26(51)15-34(28)53)25-13-24(5)20-50(6,21-25)12-11-29-35(54)18-38(57)42-45(60)33-17-31(23(3)4)32-14-27(52)16-36(55)41(32)48(33)62-47(29)42/h7-8,10-16,18-19,25,51-58H,9,17,20-21H2,1-6H3/b12-11+/t25-,50+/m0/s1 |
| Smiles | CC1=C[C@@H](C[C@](C1)(C)/C=C/C2=C3C(=C(C=C2O)O)C(=O)C4=C(O3)C5=C(C=C(C=C5O)O)C(=C(C)C)C4)C6=C(C=C(C7=C6OC(=C(C7=O)CC=C(C)C)C8=C(C=C(C=C8)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients