Xanthochymol
PubChem CID: 9938674
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| Compound Synonyms | Xanthochymol, CHEBI:70327, (+)-xanthochymol, CHEMBL510949, NSC741195, NSC-741195 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCC1C(C)C(CC1CCCCC1)C2C |
| Np Classifier Class | Polyprenylated cyclic polyketides (Hop meroterpenoids) |
| Deep Smiles | CC=CC[C@@]C=O)/C=Ccccccc6)O))O)))))/O))/C=O)[C@]C6=O))C[C@H]C=C)C))CCC=C)C))))))C[C@@H]C8C)C))CC=CC)C)))))))))))))C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1C2CCCC1C(O)C(CC1CCCCC1)C2O |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3E,5S,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H50O6 |
| Scaffold Graph Node Bond Level | O=C1C(=Cc2ccccc2)C(=O)C2CCCC1C2=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZZQZCIACNYHBG-OLPCVCRBSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5 |
| Logs | -4.131 |
| Rotatable Bond Count | 11.0 |
| Logd | 5.454 |
| Synonyms | xanthochymol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CC=C(C)C, c/C(O)=C(C(C)=O)C(C)=O, cO |
| Compound Name | Xanthochymol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 602.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -9.630343490909091 |
| Inchi | InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-41H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/b32-31+/t27-,28+,37+,38-/m1/s1 |
| Smiles | CC(=CC[C@H]1C[C@]2(C(=O)/C(=C(/C3=CC(=C(C=C3)O)O)\O)/C(=O)[C@](C2=O)(C1(C)C)CC=C(C)C)C[C@@H](CCC(=C)C)C(=C)C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Garcinia Ovalifolia (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Garcinia Spicata (Plant) Rel Props:Reference:ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all