(1'R,3R,3'R,3aR,7R,7'R,8aS,9'S,10'R)-12'-acetyl-10'-hydroxy-7,9'-dimethyl-4'-methylidene-6-[(E)-3-oxobut-1-enyl]spiro[4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-3,13'-6,14-dioxatricyclo[8.4.0.03,7]tetradec-11-ene]-2,5'-dione
PubChem CID: 73348839
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| Compound Synonyms | CHEMBL2380790, BDBM50433450 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3CCC4(CC3CC2C1C)C(C)CC1CCCCCC14 |
| Deep Smiles | CC=O)/C=C/C=CC[C@@H][C@H]C[C@H]7C)))OC=O)[C@@]5O[C@@H]C[C@H][C@@H]C[C@@H][C@]7C=C%11C=O)C))))O))C)))OC=O)C5=C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCC3CCC4(OC3CC21)C(O)OC1CCCCCC14 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P01103 |
| Iupac Name | (1'R,3R,3'R,3aR,7R,7'R,8aS,9'S,10'R)-12'-acetyl-10'-hydroxy-7,9'-dimethyl-4'-methylidene-6-[(E)-3-oxobut-1-enyl]spiro[4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-3,13'-6,14-dioxatricyclo[8.4.0.03,7]tetradec-11-ene]-2,5'-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H34O8 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCC3C=CC4(OC3CC12)C(=O)OC1CCC=CCC14 |
| Inchi Key | BGZGKGJBTWDZQU-PKNRYQKPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | pungiolide a |
| Esol Class | Moderately soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)C(C)=CC, CC=C(C)/C=C/C(C)=O, CO, COC, COC(C)=O |
| Compound Name | (1'R,3R,3'R,3aR,7R,7'R,8aS,9'S,10'R)-12'-acetyl-10'-hydroxy-7,9'-dimethyl-4'-methylidene-6-[(E)-3-oxobut-1-enyl]spiro[4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-3,13'-6,14-dioxatricyclo[8.4.0.03,7]tetradec-11-ene]-2,5'-dione |
| Exact Mass | 510.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 510.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H34O8/c1-14-10-24-21(9-8-19(14)7-6-16(3)30)29(27(33)36-24)22(18(5)31)13-28(34)15(2)11-23-20(12-25(28)37-29)17(4)26(32)35-23/h6-8,13-15,20-21,23-25,34H,4,9-12H2,1-3,5H3/b7-6+/t14-,15+,20-,21-,23-,24+,25-,28+,29-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@@H](CC=C1/C=C/C(=O)C)[C@@]3(C(=C[C@@]4([C@H](C[C@@H]5[C@H](C[C@H]4O3)C(=C)C(=O)O5)C)O)C(=O)C)C(=O)O2 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Cavanillesii (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Xanthium Chasei (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Xanthium Indicum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Xanthium Orientale (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Xanthium Pennsylvanicum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Xanthium Pungens (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145 - 7. Outgoing r'ship
FOUND_INto/from Xanthium Riparium (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Xanthium Spinosum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Reference: