(1R,12S,13R,16R)-5,7-dihydroxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-9,18-dione
PubChem CID: 163195542
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,12S,13R,16R)-5,7-dihydroxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-9,18-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C28H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNZOVBCBFYFAQY-DPMNOVGYSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.465 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.922 |
| Compound Name | (1R,12S,13R,16R)-5,7-dihydroxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-9,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.203047835294119 |
| Inchi | InChI=1S/C28H32O6/c1-8-25(4,5)21-19(30)12-18(29)20-22(31)16-11-15-17-13-28(16,33-23(20)21)24(32)27(15,10-9-14(2)3)34-26(17,6)7/h8-9,11-12,15,17,29-30H,1,10,13H2,2-7H3/t15-,17+,27+,28+/m0/s1 |
| Smiles | CC(=CC[C@@]12[C@H]3C=C4C(=O)C5=C(C(=C(C=C5O)O)C(C)(C)C=C)O[C@]4(C1=O)C[C@H]3C(O2)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients