euglobal IIC
PubChem CID: 11728770
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| Compound Synonyms | euglobal IIC, CHEMBL454050, SCHEMBL96141, CHEBI:175086, DTXSID001103017, BDBM50241607, 77794-62-8, (2R,4aS,9aR)-2,4a,9,9a-Tetrahydro-6,8-dihydroxy-4a-methyl-2-(1-methylethyl)-7-(3-methyl-1-oxobutyl)-1H-xanthene-5-carboxaldehyde, (7R,8aR,10aS)-1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-4-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 | C1CCC2CC3CCCCC3CC2C1 |
| Np Classifier Class | Phloroglucinol-terpene hybrids |
| Deep Smiles | O=CccO[C@]C)C=C[C@H]C[C@@H]6Cc%10ccc%14O))C=O)CCC)C)))))O))))))CC)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2OC3CCCCC3CC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P05121 |
| Iupac Name | (7R,8aR,10aS)-1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-4-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT3953 |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H30O5 |
| Scaffold Graph Node Bond Level | C1=CC2Oc3ccccc3CC2CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGCRQAOHADEOEC-GGOJBBCOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5652173913043478 |
| Logs | -3.697 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.961 |
| Synonyms | euglobal iic |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC, cC(C)=O, cC=O, cO, cOC |
| Compound Name | euglobal IIC |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.4541970285714285 |
| Inchi | InChI=1S/C23H30O5/c1-12(2)8-18(25)19-20(26)16-10-15-9-14(13(3)4)6-7-23(15,5)28-22(16)17(11-24)21(19)27/h6-7,11-15,26-27H,8-10H2,1-5H3/t14-,15-,23-/m1/s1 |
| Smiles | CC(C)CC(=O)C1=C(C(=C2C(=C1O)C[C@H]3C[C@@H](C=C[C@]3(O2)C)C(C)C)C=O)O |
| Nring | 3.0 |
| 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 Albens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:ISBN:9788185042114