(1R,10S,14R,17S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-5',15,15-trimethyl-4-(3-methylbut-2-enyl)spiro[2,16-dioxatetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7,11-tetraene-17,2'-3H-pyran]-6',9-dione
PubChem CID: 162939191
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,10S,14R,17S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-5',15,15-trimethyl-4-(3-methylbut-2-enyl)spiro[2,16-dioxatetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7,11-tetraene-17,2'-3H-pyran]-6',9-dione |
| Prediction Hob | 0.0 |
| Xlogp | 9.0 |
| Molecular Formula | C37H46O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPCRYGMJVOHYOG-UMPVHZOOSA-N |
| Fcsp3 | 0.5135135135135135 |
| Logs | -4.244 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.81 |
| Compound Name | (1R,10S,14R,17S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-5',15,15-trimethyl-4-(3-methylbut-2-enyl)spiro[2,16-dioxatetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7,11-tetraene-17,2'-3H-pyran]-6',9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.324 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 602.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.898670690909093 |
| Inchi | InChI=1S/C37H46O7/c1-21(2)11-9-12-23(5)16-18-25-30(38)26(17-15-22(3)4)33-29(31(25)39)32(40)27-13-10-14-28-35(7,8)44-36(37(27,28)42-33)20-19-24(6)34(41)43-36/h10-11,13,15-16,19,27-28,38-39H,9,12,14,17-18,20H2,1-8H3/b23-16+/t27-,28-,36-,37+/m1/s1 |
| Smiles | CC1=CC[C@@]2([C@@]34[C@H](CC=C[C@@H]3C(=O)C5=C(C(=C(C(=C5O4)CC=C(C)C)O)C/C=C(\C)/CCC=C(C)C)O)C(O2)(C)C)OC1=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callitriche Stagnalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Discolor (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Fragaria Chiloensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Millettia Auriculata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pteris Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rhizomnium Pseudopunctatum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Ruscus Hypoglossum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Salix Babylonica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Scrophularia Glabrata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Toxicodendron Radicans (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Vernonanthura Discolor (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Wrightia Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients