Letestuianin C
PubChem CID: 9796792
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| Compound Synonyms | Tetrahydrobisdemethoxydiferuloylmethane, Tetrahydrobisdemethoxycurcumin, LETESTUIANIN C, 113482-94-3, Bisdemethoxytetrahydrocurcumin, UNII-973IBV8W7I, 3,5-Heptanedione, 1,7-bis(4-hydroxyphenyl)-, 1,7-Bis(4-hydroxyphenyl)-heptane-3,5-dione, 973IBV8W7I, 1,7-bis(4-hydroxyphenyl)heptan-3,5-dione, 1,7-bis(4-hydroxyphenyl)heptane-3,5-dione, DTXSID60150419, CHEMBL443146, SCHEMBL4410123, DTXCID2072910, BDBM50433754, NS00023687, TETRAHYDROBISDEMETHOXYDIFERULOYLMETHANE [INCI], Q27271959, 920-193-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC(C)CCC1CCCCC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | O=CCC=O)CCcccccc6))O)))))))))CCcccccc6))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)CC(O)CCC1CCCCC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42275 |
| Iupac Name | 1,7-bis(4-hydroxyphenyl)heptane-3,5-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H20O4 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)CC(=O)CCc1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KTRRXJQAOOYSDA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2631578947368421 |
| Logs | -2.193 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.543 |
| Synonyms | 1,7-bis-(4-hydroxyphenyl)-1-heptene-3,5-dione |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, cO |
| Compound Name | Letestuianin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4428499565217394 |
| Inchi | InChI=1S/C19H20O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,20-21H,5-6,11-13H2 |
| Smiles | C1=CC(=CC=C1CCC(=O)CC(=O)CCC2=CC=C(C=C2)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all