Isogarcinol
PubChem CID: 11135781
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| Compound Synonyms | Isogarcinol, cambogin, 71117-97-0, (1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione, (3S,4aS,6R,8R)-2,2,7,7-Tetramethyl-3,6,8-tris(3-methyl-2-butenyl)-10-(3,4-dihydroxybenzoyl)-3,4,6,7-tetrahydro-5H-4a,8-methano-2H-cycloocta[b]pyran-9,11(8H)-dione, CHEMBL458934, SCHEMBL14865599, KXTNVBQRLRYVCO-LPSZMIQCSA-N, DTXSID801318189, BDBM50377962, AKOS040755482, DA-74558, HY-127087, CS-0092954, E80627 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(C1CCCCC1)C1C(C)C2CCCC3(CCCCC13)C2C |
| Np Classifier Class | Polyprenylated cyclic polyketides (Hop meroterpenoids) |
| Deep Smiles | CC=CC[C@]C=O)C=C[C@@]C6=O))C[C@@H]CO6)C)C))CC=CC)C))))))C[C@H]C8C)C))CC=CC)C))))))))C=O)cccccc6)O))O)))))))))))C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(C1CCCCC1)C1C(O)C2CCCC3(CCCOC13)C2O |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q09472, Q92831 |
| Iupac Name | (1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT1079 |
| Xlogp | 8.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H50O6 |
| Scaffold Graph Node Bond Level | O=C(C1=C2OCCCC23CCCC(C1=O)C3=O)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXTNVBQRLRYVCO-LPSZMIQCSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5526315789473685 |
| Logs | -4.163 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.601 |
| Synonyms | cambogin, isogarcinol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, cC(=O)C(C(C)=O)=C(C)OC, cO |
| Compound Name | Isogarcinol |
| 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 | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.757343490909093 |
| Inchi | InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27+,37+,38+/m1/s1 |
| Smiles | CC(=CC[C@@H]1C[C@]23C[C@@H](C(OC2=C(C(=O)[C@@](C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Garcinia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Garcinia Indica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/25902981 - 4. Outgoing r'ship
FOUND_INto/from Garcinia Paucinervis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Garcinia Pedunculata (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300; ISBN:9788185042138; ISBN:9788190595216 - 6. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all