Isovelleral
PubChem CID: 37839
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isovelleral, 37841-91-1, Iso-Velleral, (+)-Isovelleral, marasmane, CCRIS 1699, (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde, NSC 299922, UNII-475W04BXJ7, BRN 2506661, 475W04BXJ7, MLS000517255, CHEBI:6070, CHEMBL518292, NSC-299922, SMR000127505, Cycloprop(e)indene-1a,2(1H)-dicarboxaldehyde, 3a,4,5,6,6a,6b-hexahydro-5,5,6b-trimethyl-, (1aS-(1a-alpha,3a-beta,6a-beta,6b-alpha))-, (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6, 6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde, CYCLOPROP(E)INDENE-1A,2(1H)-DICARBOXALDEHYDE, 3A,4,5,6,6A,6B-HEXAHYDRO-5,5,6B-TRIMETHYL-, (1AS-(1A-.ALPHA.,3A-.BETA.,6A-.BETA.,6B-.ALPHA.))-, Cycloprop[e]indene-1a,2(1H)-dicarboxaldehyde, 3a,4,5,6,6a,6b-hexahydro-5,5,6b-trimethyl-, (1aS,3aS,6aS,6bR)-, NSC299922, TRPV1 antagonist, Isovelleral, solid, (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6, 6a-tetrahydro-1H-cyclopropa(e)indene-1a,2-dicarbaldehyde, (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa(e)indene-1a,2-dicarbaldehyde, cid_37839, GTPL6287, SCHEMBL15159483, BDBM61009, DTXSID201032002, 5,5,6b-Trimethyl-3a,4,5,6,6a,6b-hexahydrocyclopropa[e]indene-1a,2(1H)-dicarbaldehyde-, (1aS-(1a-.alpha.,3a-.beta.,6a-.beta.,6b-.alpha.))-, Cycloprop(e)indene-1a,2(1H)-dicarboxaldehyde, 3a,4,5,6,6a,6b-hexahydro-5,5,6b-trimethyl-,(1aS-(1a-.alpha.,3a-.beta.,6a-.beta.,6b-.alpha.))-, Cycloprop[e]indene-1a,2(1H)-dicarboxaldehyde, 3a,4,5,6,6a,6b-hexahydro-5,5,6b-trimethyl-, (1a.alpha.,3a.beta.,6a.beta.,6b.alpha.)-(+)-, MFCD01735881, NCGC00247038-01, NS00124371, C09692, M01901, Q27894435, (1AS,3AS,6AS,6BR)-5,5,6B-TRIMETHYL-1H,1AH,3AH,4H,5H,6H,6AH,6BH-CYCLOPROPA[E]INDENE-1A,2-DICARBALDEHYDE, (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,5,6,6a,6b-hexahydrocyclopropa(e)indene-1a,2(1H)-dicarbaldehyde, (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cycloprop[e]indene-1a,2-dicarbaldehyde, (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarboxaldehyde, 5,5,6b-Trimethyl-3a,4,5,6,6a,6b-hexahydrocyclopropa(e)indene-1a,2(1H)-dicarbaldehyde-, (1aS-(1a-alpha,3a-beta,6a-beta,6b-alpha))-, 636-418-0, Cycloprop(e)indene-1a,2(1H)-dicarboxaldehyde, 3a,4,5,6,6a,6b-hexahydro-5,5,6b-trimethyl-, (1aalpha,3abeta,6abeta,6balpha)-(+)-, Cycloprop(e)indene-1a,2(1H)-dicarboxaldehyde, 3a,4,5,6,6a,6b-hexahydro-5,5,6b-trimethyl-,(1aS-(1a-alpha,3a-beta,6a-beta,6b-alpha))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CC3C2C1 |
| Np Classifier Class | Marasmane sesquiterpenoids |
| Deep Smiles | O=CC=C[C@@H]CCC[C@@H]5[C@@][C@@]9C=O))C3))C))))C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Organic oxides |
| Scaffold Graph Node Level | C1CC2CCC3CC3C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | C1=CC2CC2C2CCCC12 |
| Inchi Key | PJAAESPGJOSQGZ-DZGBDDFRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | isovelleral |
| Esol Class | Soluble |
| Functional Groups | CC(C=O)=CC, CC=O |
| Compound Name | Isovelleral |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1 |
| Smiles | C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)C=O)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1362997