Morellin
PubChem CID: 21348143
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| Compound Synonyms | Morellin, 1183-12-6, (2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enal, (Z)-4-[(2S)-12-Hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal, (Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | O=C/C=CCCOCCC5OccC=O)C6=CCC%13=O))C%10)))))cO)ccc6CC=CC)C)))))OCC=C6))C)C)))))))))))C)C))))))/C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H36O7 |
| Scaffold Graph Node Bond Level | O=C1C2=CC3CC4COC(C3=O)C24Oc2cc3c(cc21)C=CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COQAPWLZSHQTKA-ZDLGFXPLSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4848484848484848 |
| Logs | -3.33 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.468 |
| Synonyms | morellin |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C=O, CC(C)=O, CC=C(C)C, COC, cC(=O)C(C)=CC, cC=CC, cO, cOC |
| Compound Name | Morellin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 544.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.349392800000001 |
| Inchi | InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10- |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(/C)\C=O)O)C=CC(O2)(C)C)C |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all