(16S)-10,16-bis(4-hydroxyphenyl)-4-methoxy-8-(4-methoxyphenyl)-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-14-one
PubChem CID: 155554758
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| Compound Synonyms | CHEMBL4557935, BDBM50510089 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 916.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (16S)-10,16-bis(4-hydroxyphenyl)-4-methoxy-8-(4-methoxyphenyl)-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-14-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1464 |
| Xlogp | 8.0 |
| Molecular Formula | C36H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRWCSZOZLFKQCR-DHUJRADRSA-N |
| Fcsp3 | 0.0833333333333333 |
| Logs | -5.793 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.093 |
| Compound Name | (16S)-10,16-bis(4-hydroxyphenyl)-4-methoxy-8-(4-methoxyphenyl)-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaen-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 554.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.571217123809525 |
| Inchi | InChI=1S/C36H26O6/c1-40-25-13-7-21(8-14-25)31-28-16-15-26(41-2)19-30(28)34-33-29(36(39)42-35(34)22-5-11-24(38)12-6-22)18-17-27(32(31)33)20-3-9-23(37)10-4-20/h3-19,35,37-38H,1-2H3/t35-/m0/s1 |
| Smiles | COC1=CC=C(C=C1)C2=C3C=CC(=CC3=C4[C@@H](OC(=O)C5=C4C2=C(C=C5)C6=CC=C(C=C6)O)C7=CC=C(C=C7)O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Selaginella Tamariscina (Plant) Rel Props:Source_db:cmaup_ingredients