(2R,3aR,7S)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
PubChem CID: 53297436
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| Compound Synonyms | CHEBI:82527, C19515, Q7256633 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2(CC3CCCCC3)CCC3(CC3)CC12 |
| Np Classifier Class | Illudane sesquiterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@]C[C@H]C=O)C5[C@]CC=C9)C))CC3)))C)O))))C)))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC2(OC3CCCCO3)CCC3(CC3)CC12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3aR,7S)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O8 |
| Scaffold Graph Node Bond Level | O=C1CCC2(OC3CCCCO3)C=CC3(CC3)CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPHSJPVUEZFIDE-VGFVQWJBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.85 |
| Logs | -1.395 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.405 |
| Synonyms | aquilide a, aquilide-a |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=CC, CC(C)=O, CO, CO[C@@H](C)OC |
| Compound Name | (2R,3aR,7S)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 398.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.2871024000000002 |
| Inchi | InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16?,17+,18+,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2(C=C(C3(CC3)[C@@](C2C1=O)(C)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cibotium Barometz (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hypolepis Punctata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Monachosorum Flagellare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all