Artobiloxanthone
PubChem CID: 46887866
Connections displayed (default: 10).
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| Compound Synonyms | artobiloxanthone, CHEMBL1099162, CHEBI:172673, DTXSID001316834, BDBM50317859, (16R)-11,18,19,21-tetrahydroxy-7,7-dimethyl-16-prop-1-en-2-yl-2,8-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P19838, Q04206 |
| Iupac Name | (16R)-11,18,19,21-tetrahydroxy-7,7-dimethyl-16-prop-1-en-2-yl-2,8-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one |
| Prediction Hob | 1.0 |
| Target Id | NPT163, NPT721 |
| Xlogp | 4.8 |
| Molecular Formula | C25H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIYAGIMFLYOZDS-GFCCVEGCSA-N |
| Fcsp3 | 0.24 |
| Logs | -4.566 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.891 |
| Compound Name | Artobiloxanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.678852800000001 |
| Inchi | InChI=1S/C25H22O7/c1-10(2)12-7-13-21(29)20-15(27)9-17-11(5-6-25(3,4)32-17)23(20)31-24(13)19-14(26)8-16(28)22(30)18(12)19/h5-6,8-9,12,26-28,30H,1,7H2,2-4H3/t12-/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=C(C3=C1C(=C(C=C3O)O)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Communis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Amplifolia (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all