(3S,4S)-10-methoxy-8-methyl-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[h]isochromen-4-ol
PubChem CID: 162869322
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-10-methoxy-8-methyl-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[h]isochromen-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C18H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FUONYAPLQZWYFO-ROUUACIJSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.479 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.394 |
| Compound Name | (3S,4S)-10-methoxy-8-methyl-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[h]isochromen-4-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 284.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 284.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9527819523809518 |
| Inchi | InChI=1S/C18H20O3/c1-10(2)18-17(19)13-6-5-12-7-11(3)8-15(20-4)16(12)14(13)9-21-18/h5-8,17-19H,1,9H2,2-4H3/t17-,18-/m0/s1 |
| Smiles | CC1=CC2=C(C3=C(C=C2)[C@@H]([C@@H](OC3)C(=C)C)O)C(=C1)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Scaberula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Balanophora Harlandii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Biglandulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lupinus Cosentinii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Polemonium Caeruleum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Ledermannii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Davidii (Plant) Rel Props:Source_db:cmaup_ingredients