Isoplagiochin C
PubChem CID: 10982741
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| Compound Synonyms | Isoplagiochin C, (20Z)-Pentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),20,22,25-tridecaene-5,13,16,24-tetrol, (20Z)-pentacyclo(20.2.2.110,14.115,19.02,7)octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),20,22,25-tridecaene-5,13,16,24-tetrol, 159194-79-3 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (20Z)-pentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2(7),3,5,10(28),11,13,15,17,19(27),20,22,25-tridecaene-5,13,16,24-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Molecular Formula | C28H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AANIEYOTXCALEB-UPHRSURJSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.178 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.176 |
| Compound Name | Isoplagiochin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.084175999999999 |
| Inchi | InChI=1S/C28H22O4/c29-21-8-10-22-20(16-21)7-3-18-6-12-27(31)25(14-18)24-13-17(5-11-26(24)30)1-2-19-4-9-23(22)28(32)15-19/h1-2,4-6,8-16,29-32H,3,7H2/b2-1- |
| Smiles | C1CC2=C(C=CC(=C2)O)C3=C(C=C(/C=C\C4=CC(=C(C=C4)O)C5=C(C=CC1=C5)O)C=C3)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Philippinense (Plant) Rel Props:Source_db:cmaup_ingredients