Yuanhuaoate B
PubChem CID: 73348816
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| Compound Synonyms | YUANHUAOATE B, ((1R,2R,6S,7R,8R,9S,10S,11R,15S,16R,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo(11.4.1.01,10.02,6.011,15)octadec-3-en-16-yl) benzoate, [(1R,2R,6S,7R,8R,9S,10S,11R,15S,16R,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-16-yl] benzoate, CHEMBL2376823, [(1R,2R,6S,7R,8R,9S,10S,11R,15S,16R,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-15-isopropenyl-4,17-dimethyl-5-oxo-13-phenyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-16-yl] benzoate |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,6S,7R,8R,9S,10S,11R,15S,16R,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-16-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C34H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVQJQELTMRCJIO-UTJZZAJOSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -3.735 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.774 |
| Compound Name | Yuanhuaoate B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 620.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5855695333333335 |
| Inchi | InChI=1S/C34H36O11/c1-17(2)32-26(42-28(38)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,41)29(39)30(40,16-35)25(37)23(33)27(32)43-34(44-32,45-33)21-13-9-6-10-14-21/h5-15,19,22-23,25-27,29,35,37,39-41H,1,16H2,2-4H3/t19-,22-,23+,25+,26-,27-,29-,30-,31-,32+,33+,34?/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@]([C@H]4O)(CO)O)O)O)C)OC(O3)(O2)C6=CC=CC=C6)C(=C)C)OC(=O)C7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients