Garcilivin A
PubChem CID: 10348920
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| Compound Synonyms | Garcilivin A, 3-((E)-2-((1S,2S)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl)ethenyl)-1,4,5-trihydroxyxanthen-9-one, 3-[(E)-2-[(1S,2S)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one, CHEMBL454538 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CC(CCC3CCCCC3C3CCC4C(C3)CC3CCCCC3C4C)CCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | CC=C[C@@H][C@]CC6))C)/C=C/cccO)ccc6O))occc6=O))cccc6O))))))))))))))))cccO)ccc6O))occc6=O))cccc6O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CC(CCC3CCCCC3C3CCC4C(C3)OC3CCCCC3C4O)CCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[(E)-2-[(1S,2S)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 7.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H28O10 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2cc(C=CC3CCC=CC3c3ccc4c(=O)c5ccccc5oc4c3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XYRCPMXSIHHGSO-OOJAHBNDSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.974 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.695 |
| Synonyms | garcilivin a |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, c/C=C/C, c=O, cO, coc |
| Compound Name | Garcilivin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 620.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -9.213316782608697 |
| Inchi | InChI=1S/C36H28O10/c1-16-9-11-36(2,12-10-17-14-24(39)26-29(42)18-5-3-7-22(37)32(18)45-34(26)28(17)41)21(13-16)20-15-25(40)27-30(43)19-6-4-8-23(38)33(19)46-35(27)31(20)44/h3-8,10,12-15,21,37-41,44H,9,11H2,1-2H3/b12-10+/t21-,36+/m1/s1 |
| Smiles | CC1=C[C@@H]([C@](CC1)(C)/C=C/C2=CC(=C3C(=C2O)OC4=C(C3=O)C=CC=C4O)O)C5=CC(=C6C(=C5O)OC7=C(C6=O)C=CC=C7O)O |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Livingstonei (Plant) Rel Props:Source_db:npass_chem_all