Macrocarpal A
PubChem CID: 454457
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Macrocarpal A, 132951-90-7, 5-[(1R)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-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,7R)-7-hydroxy-3,3,7,11-tetramethyltricyclo(6.3.0.0(2,4))undec-11-yl)-3-methylbutyl)-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde, 1,3-Benzenedicarboxaldehyde, 5-[(1R)-1-[(1aR,4R,4aR,7S,7aS,7bR)-decahydro-4-hydroxy-1,1,4,7-tetramethyl-1H-cycloprop[e]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxy-, SCHEMBL96208, CHEMBL396609, DTXSID70157878, HY-N3346, AKOS032948754, 2,4,6-Trihydroxy-5-[(1R)-1-[(1abeta,4R,4abeta,7aalpha,7bbeta)-1,1,4,7-tetramethyl-4beta-hydroxydecahydro-1H-cyclopropa[e]azulene-7alpha-yl]-3-methylbutyl]isophthalaldehyde, DA-65195, FS-10306, CS-0023952, 2,4,6-Trihydroxy-5-[(1R)-1-[(1abeta,4R,4abeta,7aalpha,7bbeta)-1,1,4,7-tetramethyl-4beta-hydroxydecahydro-1H-cyclopro, 5-(1R)-1-(1aR,4R,4aR,7S,7aS,7bR)-ecahydro-4-ydroxy-1,1,4,7-etramethyl-1H-ycloprop[e]zulen-7-l]-3-ethylbutyl]-2,4,6-rihydroxy-1,3-enzenedicarboxaldehde, 10-pi-ucarobustol F, 5-[(1R)-1-((11S,7R)-7-hydroxy-3,3,7,11-tetramethyltricyclo[6.3.0.0<2,4>]undec-11-yl)-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde, 5-[(1R)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-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,4R,4AR,7S,7AS,7BR)-4-HYDROXY-1,1,4,7-TETRAMETHYL-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 | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3CCCC4CC4C32)CC1 |
| 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))CC[C@@]7C)O)))))))))))CCC)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(CC2CCC3CCCC4CC4C32)CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a., F1MN93 |
| Iupac Name | 5-[(1R)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-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 | 6.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H40O6 |
| Scaffold Graph Node Bond Level | c1ccc(CC2CCC3CCCC4CC4C32)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBLPTYJTKWQCDX-MOTAWSDJSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.467 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.874 |
| Synonyms | macrocarpal a |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cC=O, cO |
| Compound Name | Macrocarpal A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 472.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.39824463529412 |
| Inchi | InChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3/t17-,18-,19+,21-,22-,27-,28-/m1/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)CC[C@@]3(C)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| 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 Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all