(E)-1-[(1R,2R,11S)-14-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-7,9,15-trihydroxy-3,3,8,19,19-pentamethyl-16-[(E)-3-phenylprop-2-enoyl]-4,12,18-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-5(10),6,8,13(21),14,16-hexaen-6-yl]-3-phenylprop-2-en-1-one
PubChem CID: 102438612
Connections displayed (default: 10).
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| Topological Polar Surface Area | 200.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-1-[(1R,2R,11S)-14-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-7,9,15-trihydroxy-3,3,8,19,19-pentamethyl-16-[(E)-3-phenylprop-2-enoyl]-4,12,18-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-5(10),6,8,13(21),14,16-hexaen-6-yl]-3-phenylprop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Molecular Formula | C51H48O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCIBQLFYIVJGIQ-BYKXMVDLSA-N |
| Fcsp3 | 0.2745098039215686 |
| Logs | -1.696 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.599 |
| Compound Name | (E)-1-[(1R,2R,11S)-14-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-7,9,15-trihydroxy-3,3,8,19,19-pentamethyl-16-[(E)-3-phenylprop-2-enoyl]-4,12,18-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-5(10),6,8,13(21),14,16-hexaen-6-yl]-3-phenylprop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 852.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 852.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 852.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -11.173965552380956 |
| Inchi | InChI=1S/C51H48O12/c1-24-40(55)29(44(59)34(26(3)52)41(24)56)22-30-45(60)37(33(54)21-19-28-16-12-9-13-17-28)47-35-31(23-50(4,5)62-47)39-49(61-46(30)35)38-43(58)25(2)42(57)36(48(38)63-51(39,6)7)32(53)20-18-27-14-10-8-11-15-27/h8-21,31,39,49,55-60H,22-23H2,1-7H3/b20-18+,21-19+/t31-,39+,49+/m0/s1 |
| Smiles | CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C4=C2O[C@H]5[C@@H]([C@H]4CC(O3)(C)C)C(OC6=C5C(=C(C(=C6C(=O)/C=C/C7=CC=CC=C7)O)C)O)(C)C)C(=O)/C=C/C8=CC=CC=C8)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baileya Multiradiata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erigeron Linifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Hyssopifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Maytenus Horrida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Miconia Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Onoseris Lopezii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Picea Breweriana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Populus Grandidentata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Sinoadina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Virola Elongata (Plant) Rel Props:Source_db:cmaup_ingredients