(6R)-3,5-dihydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-methyl-2-[(2S)-2-methylbutanoyl]-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID: 10411215
Connections displayed (default: 10).
Loading graph...
| 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 | CC1CCC(CC2CCCC2)CC1 |
| Np Classifier Class | Polyprenylated cyclic polyketides (Hop meroterpenoids) |
| Deep Smiles | CC[C@@H]C=O)C=CO)C=C[C@@]C6=O))C)CC=CC)C)))))O))C[C@H][C@@H]CC[C@@]5C)O))))C=C)C)))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(CC2CCCC2)CC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (6R)-3,5-dihydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-methyl-2-[(2S)-2-methylbutanoyl]-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H40O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC(CC2CCCC2)=CC1 |
| Inchi Key | SEHZNEFMBPPMQP-WRXUSKHFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | chinesin i |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC1=C(O)CC(=O)C(C(C)=O)=C1O, CC=C(C)C, CO |
| Compound Name | (6R)-3,5-dihydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-methyl-2-[(2S)-2-methylbutanoyl]-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| Exact Mass | 444.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 444.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H40O5/c1-9-17(6)22(28)21-23(29)19(14-20-18(16(4)5)11-13-27(20,8)32)24(30)26(7,25(21)31)12-10-15(2)3/h10,17-18,20,29-30,32H,4,9,11-14H2,1-3,5-8H3/t17-,18-,20-,26+,27+/m0/s1 |
| Smiles | CC[C@H](C)C(=O)C1=C(C(=C([C@@](C1=O)(C)CC=C(C)C)O)C[C@H]2[C@@H](CC[C@@]2(C)O)C(=C)C)O |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Monogynum (Plant) Rel Props:Reference:ISBN:9788185042138