Isoiridogermanal
PubChem CID: 44559084
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| Compound Synonyms | Isoiridogermanal, 86293-25-6, (2Z)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal, Propanal, 2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-3,4-dimethylcyclohexylidene]-, (2Z)-, (2Z)-2-((2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-((3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene)propanal, CHEMBL463402, DTXSID001316765, HY-N8859, AKOS040761892, (+)-16-Hydroxyiridal (Isoiridogermanal), DA-74560, CS-0149262, NS00094116 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Acyclic triterpenoids |
| Deep Smiles | OCCC[C@@H]/C=CC=O))/C))/CC[C@][C@@]6C)CC/C=C/[C@@H]C/C=C/CCC=CC)C)))))C))))O))C))))))C)O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCC1 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2Z)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O4 |
| Scaffold Graph Node Bond Level | C=C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVTCHSWVSFQOTP-YFPNSAJKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 13.0 |
| Synonyms | isoiridogermanal |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C(C)C=O, C/C=C(/C)C, C/C=C(C)C, CC=C(C)C, CO |
| Compound Name | Isoiridogermanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.5793012000000015 |
| Inchi | InChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3/b23-15+,24-13+,26-25-/t27-,28-,29+,30+/m1/s1 |
| Smiles | CC(=CCC/C(=C/C[C@H](/C(=C/CC[C@]1([C@@H](/C(=C(/C)\C=O)/CC[C@]1(C)O)CCCO)C)/C)O)/C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Belamcanda Chinensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Iris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all