Macrocarpal C
PubChem CID: 454459
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| Compound Synonyms | Macrocarpal C, 142628-53-3, DTXSID50162107, 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde, 5-((1R)-1-((11S)-3,3,11-trimethyl-7-methylenetricyclo(6.3.0.0(2,4))undec-11-yl)-3-methylbutyl)-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde, Macrocarpal C/G, 5-((1R)-1-((1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa(h)azulen-7-yl)-3-methylbutyl)-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde, SCHEMBL136282, CHEMBL466994, DTXCID7084598, CHEBI:175636, HY-N3344, AKOS032948488, DA-75240, FS-10349, CS-0023946, 5-[(1R)-1-((11S)-3,3,11-trimethyl-7-methylenetricyclo[6.3.0.0<2,4>]undec-11-yl)-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde, 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methyl-butyl]-2,4,6-trihydroxy-benzene-1,3-dicarbaldehyde, 5-[(1R)-1-[(1AR,4AR,7S,7AR,7BR)-1,1,7-TRIMETHYL-4-METHYLIDENE-OCTAHYDROCYCLOPROPA[E]AZULEN-7-YL]-3-METHYLBUTYL]-2,4,6-TRIHYDROXYBENZENE-1,3-DICARBALDEHYDE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC2C2C(CC3CCCCC3)CCC12 |
| Np Classifier Class | Aromadendrane sesquiterpenoids, Phloroglucinol-terpene hybrids |
| Deep Smiles | O=CccO)cccc6O))C=O)))O))[C@@H][C@@]C)CC[C@@H][C@@H]5[C@H][C@H]C3C)C))CCC7=C)))))))))))CCC)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CC2C2C(CC3CCCCC3)CCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38O5 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC2C2C(Cc3ccccc3)CCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IEWHEHWXBLPFER-HUCVFKCKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.573 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.314 |
| Synonyms | macrocarpal c |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, cC=O, cO |
| Compound Name | Macrocarpal C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 454.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.901608854545457 |
| Inchi | InChI=1S/C28H38O5/c1-14(2)11-20(21-25(32)17(12-29)24(31)18(13-30)26(21)33)28(6)10-9-16-15(3)7-8-19-23(22(16)28)27(19,4)5/h12-14,16,19-20,22-23,31-33H,3,7-11H2,1-2,4-6H3/t16-,19+,20-,22+,23+,28+/m0/s1 |
| Smiles | CC(C)C[C@@H](C1=C(C(=C(C(=C1O)C=O)O)C=O)O)[C@]2(CC[C@@H]3[C@@H]2[C@H]4[C@H](C4(C)C)CCC3=C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols, Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Macrocarpa (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all