1-[2,7-Dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-methoxy-9,10-dihydrophenanthren-3-yl]-4-methoxyphenanthrene-2,7-diol
PubChem CID: 14863077
Connections displayed (default: 10).
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 954.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2,7-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-methoxy-9,10-dihydrophenanthren-3-yl]-4-methoxyphenanthrene-2,7-diol |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C37H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVEGZMSJPQXCSE-UHFFFAOYSA-N |
| Fcsp3 | 0.1351351351351351 |
| Logs | -4.333 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.679 |
| Compound Name | 1-[2,7-Dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-methoxy-9,10-dihydrophenanthren-3-yl]-4-methoxyphenanthrene-2,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 586.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.763149818181821 |
| Inchi | InChI=1S/C37H30O7/c1-43-33-17-31(41)28(13-19-3-7-22(38)8-4-19)25-10-5-21-15-30(40)29(16-27(21)37(25)33)35-26-11-6-20-14-23(39)9-12-24(20)36(26)34(44-2)18-32(35)42/h3-4,6-9,11-12,14-18,38-42H,5,10,13H2,1-2H3 |
| Smiles | COC1=C2C(=C(C(=C1)O)CC3=CC=C(C=C3)O)CCC4=CC(=C(C=C42)C5=C6C=CC7=C(C6=C(C=C5O)OC)C=CC(=C7)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients