Surangin B
PubChem CID: 5321564
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| Compound Synonyms | Surangin B, 28319-38-2, 1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propyl acetate, AK-693/21169012 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CCCC=O)ccO)cC/C=C/CCC=CC)C)))))C))))ccc6oc=O)cc6COC=O)C)))CC)))))))))O))))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propyl acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H38O7 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTENTZJIWUVVPY-GHRIWEEISA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4827586206896552 |
| Logs | -4.093 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.018 |
| Synonyms | surangin b |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, COC(C)=O, c=O, cC(C)=O, cO, coc |
| Compound Name | Surangin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 498.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.181674755555557 |
| Inchi | InChI=1S/C29H38O7/c1-8-18(6)26(32)25-28(34)20(14-13-17(5)12-10-11-16(3)4)27(33)24-21(15-23(31)36-29(24)25)22(9-2)35-19(7)30/h11,13,15,18,22,33-34H,8-10,12,14H2,1-7H3/b17-13+ |
| Smiles | CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)OC(=O)C)O)C/C=C(\C)/CCC=C(C)C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mammea Longifolia (Plant) Rel Props:Reference:ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Mammea Suriga (Plant) Rel Props:Reference:ISBN:9788172363178; ISBN:9788185042053