Euperfolide
PubChem CID: 71587228
Connections displayed (default: 10).
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| Compound Synonyms | Euperfolide, UNII-2CYS57Q64G, 2CYS57Q64G, 65580-16-7, DTXSID60215850, 2-BUTENOIC ACID, 2-METHYL-, (3AS,3BR,4AS,5AS,8AR,8BR)-3B,4A,5,5A,6,7,8A,8B-OCTAHYDRO-1-(HYDROXYMETHYL)-3B-METHYL-6-METHYLENE-5,7-DIOXOOXIRENO(7,8)AZULENO(4,5-B)FURAN-3A(3H)-YL ESTER, (2E)-, DTXCID90138341, Q27254577, 2-BUTENOIC ACID, 2-METHYL-, 3B,4A,5,5A,6,7,8A,8B-OCTAHYDRO-1-(HYDROXYMETHYL)-3B-METHYL-6-METHYLENE-5,7-DIOXOOXIRENO(7,8)AZULENO(4,5-B)FURAN-3A(3H)-YL ESTER, (3AS-(3A.ALPHA.(E),3B.BETA.,4A.BETA.,5A.ALPHA.,8A.BETA.,8B.ALPHA.))-, 2-BUTENOIC ACID, 2-METHYL-, 3B,4A,5,5A,6,7,8A,8B-OCTAHYDRO-1-(HYDROXYMETHYL)-3B-METHYL-6-METHYLENE-5,7-DIOXOOXIRENO(7,8)AZULENO(4,5-B)FURAN-3A(3H)-YL ESTER, (3AS-(3Aalpha(E),3Bbeta,4Abeta,5Aalpha,8Abeta,8Balpha))- |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 837.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,4S,6S,10R,11R)-12-(hydroxymethyl)-2-methyl-7-methylidene-5,8-dioxo-3,9-dioxatetracyclo[9.3.0.02,4.06,10]tetradec-12-en-1-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C20H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IPFKLTPOAQBHJC-IWAUUZOWSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.777 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.059 |
| Compound Name | Euperfolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.275211800000001 |
| Inchi | InChI=1S/C20H22O7/c1-5-9(2)17(23)27-20-7-6-11(8-21)13(20)15-12(10(3)18(24)25-15)14(22)16-19(20,4)26-16/h5-6,12-13,15-16,21H,3,7-8H2,1-2,4H3/b9-5+/t12-,13-,15+,16-,19-,20+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@]12CC=C([C@@H]1[C@@H]3[C@H](C(=C)C(=O)O3)C(=O)[C@@H]4[C@]2(O4)C)CO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pseudognaphalium Affine (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Torreya Yunnanensis (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Vernonia Pachyclada (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all