Euglobal G1
PubChem CID: 131191
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| Compound Synonyms | Euglobal G 1, Euglobal G1, 130304-62-0, (2alpha,3alpha,4abeta,9abeta)-(+)-2,3,4,4a,9,9a-Hexahydro-6,8-dihydroxy-3,3,4a-trimethyl-5-(3-methyl-1-oxobutyl)-2,4-methano-1H-xanthene-7-carboxaldehyde, (2R,11S,13R)-6,8-dihydroxy-2,14,14-trimethyl-5-(3-methylbutanoyl)-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde, 2,4-Methano-1H-xanthene-7-carboxaldehyde, 2,3,4,4a,9,9a-hexahydro-6,8-dihydroxy-3,3,4a-trimethyl-5-(3-methyl-1-oxobutyl)-, (2alpha,3alpha,4abeta,9abeta)-(+)-, (2R,11S,13R)-6,8-dihydroxy-2,14,14-trimethyl-5-(3-methylbutanoyl)-3-oxatetracyclo(11.1.1.02,11.04,9)pentadeca-4,6,8-triene-7-carbaldehyde, SCHEMBL136022, DTXSID00926675, (1R,2S,11R,13S)-6,8-dihydroxy-2,14,14-trimethyl-5-(3-methylbutanoyl)-3-oxatetracyclo(11.1.1.02,11.04,9)pentadeca-4,6,8-triene-7-carbaldehyde, (1R,2S,11R,13S)-6,8-dihydroxy-2,14,14-trimethyl-5-(3-methylbutanoyl)-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde, 6,8-Dihydroxy-3,3,4a-trimethyl-5-(3-methylbutanoyl)-2,3,4,4a,9,9a-hexahydro-1H-2,4-methanoxanthene-7-carbaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C4CC(C4)CC3CC2C1 |
| Np Classifier Class | Phloroglucinol-terpene hybrids |
| Deep Smiles | O=CccO)cC[C@@H]C[C@@H]CC[C@@]6Oc%10cc%14O))C=O)CCC)C)))))))C))C4C)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2OC3C4CC(C4)CC3CC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,11S,13R)-6,8-dihydroxy-2,14,14-trimethyl-5-(3-methylbutanoyl)-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H30O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1CC3CC(C3)C1O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFBXDLHLJDQOFR-URKUHWKPSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6521739130434783 |
| Logs | -3.912 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.4 |
| Synonyms | euglobal g1 |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cC=O, cO, cOC |
| Compound Name | Euglobal G1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 386.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.406797028571429 |
| Inchi | InChI=1S/C23H30O5/c1-11(2)6-16(25)18-20(27)15(10-24)19(26)14-8-13-7-12-9-17(22(12,3)4)23(13,5)28-21(14)18/h10-13,17,26-27H,6-9H2,1-5H3/t12-,13+,17?,23-/m1/s1 |
| Smiles | CC(C)CC(=O)C1=C2C(=C(C(=C1O)C=O)O)C[C@@H]3C[C@@H]4CC([C@@]3(O2)C)C4(C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Grandis (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all