Morellic acid
PubChem CID: 54580250
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| Compound Synonyms | Morellic acid, 5304-71-2, (Z)-4-[(1S,2S,17S,19R)-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-enoic acid, (-)-Morellic Acid, Morellic acid (Standard), CHEMBL1765391, HY-N4094R, HY-N4094, NSC784474, AKOS040760149, NSC-784474, DA-55636, FM145254, CS-0032100, E88880 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | CC=CCccO[C@]C=C[C@@H]C[C@H]6CO[C@@]9C/C=CC=O)O))/C))))C7=O))))C)C))))))C=O)c6ccc%10OCC)C)C=C6))))))O)))))))))))C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (Z)-4-[(1S,2S,17S,19R)-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-enoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H36O8 |
| Scaffold Graph Node Bond Level | O=C1C2=CC3CC4COC(C3=O)C24Oc2cc3c(cc21)C=CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COVMVPHACFXMAX-OYNOKLRGSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4848484848484848 |
| Logs | -3.009 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.465 |
| Synonyms | morellic acid |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C(=O)O, CC(C)=O, CC=C(C)C, COC, cC(=O)C(C)=CC, cC=CC, cO, cOC |
| Compound Name | Morellic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 560.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.483679282926832 |
| Inchi | InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-/t18-,22+,32+,33-/m1/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)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 Aglaomorpha Coronans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Callitriche Stagnalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Croton Discolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fragaria Chiloensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Millettia Auriculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Picria Felterrae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Pteris Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Rhizomnium Pseudopunctatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Ruscus Hypoglossum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Salix Babylonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Scrophularia Glabrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Toxicodendron Radicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Vernonanthura Discolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Wrightia Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all