Sclerodione
PubChem CID: 13786700
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| Compound Synonyms | Sclerodione, 104855-19-8, (4S)-7,12-dihydroxy-4,5,5,14-tetramethyl-3-oxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaene-9,10-dione, (S)-7,8-Dihydro-3,6-dihydroxy-1,7,7,8-tetramethylacenaphtho[5,4-b]furan-4,5-dione, (4S)-7,12-dihydroxy-4,5,5,14-tetramethyl-3-oxatetracyclo(6.6.1.02,6.011,15)pentadeca-1(15),2(6),7,11,13-pentaene-9,10-dione, CHEBI:210696, HY-N12893, CS-1054425 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C)C2CC3CCCC3C3CCCC1C23 |
| Np Classifier Class | Naphthalenes and derivatives |
| Deep Smiles | C[C@@H]OccC5C)C))cO)ccc6cC)ccc6C=O)C9=O))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1C(O)C2CC3CCOC3C3CCCC1C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-7,12-dihydroxy-4,5,5,14-tetramethyl-3-oxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaene-9,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O5 |
| Scaffold Graph Node Bond Level | O=C1C(=O)c2cc3c(c4cccc1c24)OCC3 |
| Inchi Key | NHLBJUZHBDCHJJ-ZETCQYMHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | sclerodione |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)C(c)=O, cO, cOC |
| Compound Name | Sclerodione |
| Exact Mass | 312.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 312.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H16O5/c1-6-5-8(19)10-11-9(6)17-13(18(3,4)7(2)23-17)14(20)12(11)16(22)15(10)21/h5,7,19-20H,1-4H3/t7-/m0/s1 |
| Smiles | C[C@H]1C(C2=C(O1)C3=C4C(=C(C=C3C)O)C(=O)C(=O)C4=C2O)(C)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1329670