Artoindonesianin A
PubChem CID: 10603133
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| Compound Synonyms | artoindonesianin A, 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one, Artoindonesianin-a, 5-((2E)-3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo(15.6.1.02,15.04,13.06,11.020,24)tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one, CHEMBL443174, CHEBI:140134, LMPK12111516, 223386-73-0 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C35H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBDLPAZRIQKEQK-WOJGMQOQSA-N |
| Fcsp3 | 0.4 |
| Logs | -0.757 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.247 |
| Compound Name | Artoindonesianin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 570.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.105533161904765 |
| Inchi | InChI=1S/C35H38O7/c1-17(2)9-8-10-18(3)11-12-20-30-19(13-14-34(4,5)41-30)28(38)27-29(39)21-15-22-25-26(32(21)40-31(20)27)23(36)16-24(37)33(25)42-35(22,6)7/h9,11,13-14,16,22,36-38H,8,10,12,15H2,1-7H3/b18-11+ |
| Smiles | CC(=CCC/C(=C/CC1=C2C(=C(C3=C1OC4=C(C3=O)CC5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C=CC(O2)(C)C)/C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Integer (Plant) Rel Props:Source_db:cmaup_ingredients