Dihydroisomorellin
PubChem CID: 16078255
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| Compound Synonyms | Dihydroisomorellin, (E)-4-((2R,17R,19S)-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-tetraen-19-yl)-2-methylbut-2-enal, (E)-4-[(2R,17R,19S)-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-tetraen-19-yl]-2-methylbut-2-enal, CHEMBL3809753, 1064-70-6, 19-((2E)-3-Methyl-4-oxobut-2-enyl)(19S,1R,2R,17R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.0<2,15>.0<2,19>.0<4,13>.0<6,11>]docosa-4(13),5,9,11-tetraene-14,18-dione |
|---|---|
| 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 |
| Deep Smiles | O=C/C=C/C[C@]OCC[C@]5OccCC=CC)C))))cOCC)C)C=Cc6cc%10C=O)C%14C[C@H]C%21=O))C%18))))))O)))))))))))))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 | 1220.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-4-[(2R,17R,19S)-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-tetraen-19-yl]-2-methylbut-2-enal |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H38O7 |
| Scaffold Graph Node Bond Level | O=C1c2cc3c(cc2OC24C5COC2C(=O)C(C5)CC14)OCC=C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORNMPVMTDJIPQS-NXABCWRFSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.626 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.091 |
| Synonyms | dihydroisomorellin |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C=O, CC(C)=O, CC=C(C)C, COC, cC(C)=O, cC=CC, cO, cOC |
| Compound Name | Dihydroisomorellin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 546.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.387092000000001 |
| Inchi | InChI=1S/C33H38O7/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/h8,10-12,16,19,22-23,35H,9,13-15H2,1-7H3/b18-10+/t19-,22?,23?,32+,33-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1O[C@@]45C(C3=O)C[C@H]6CC4C(O[C@@]5(C6=O)C/C=C(\C)/C=O)(C)C)O)C=CC(O2)(C)C)C |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Thladiantha Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all