(10S)-10-[(9S)-3-Carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid
PubChem CID: 10326969
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| Compound Synonyms | (10S)-10-[(9S)-3-Carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid, CHEBI:222836 |
|---|---|
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (10S)-10-[(9S)-3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Is Pains | False |
| Molecular Formula | C36H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IEVJARSTOGQGJT-LQFQNGICSA-N |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (10S)-10-[(9S)-3-Carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.174 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 654.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 654.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.474668800000003 |
| Inchi | InChI=1S/C36H30O12/c1-13-7-9-17-27(29(13)39)31(41)23-15(3)25(33(43)44)21(37)11-19(23)35(17,5)47-48-36(6)18-10-8-14(2)30(40)28(18)32(42)24-16(4)26(34(45)46)22(38)12-20(24)36/h7-12,37-40H,1-6H3,(H,43,44)(H,45,46)/t35-,36-/m1/s1 |
| Smiles | CC1=C(C2=C(C=C1)[C@@](C3=CC(=C(C(=C3C2=O)C)C(=O)O)O)(C)OO[C@@]4(C5=C(C(=C(C=C5)C)O)C(=O)C6=C(C(=C(C=C64)O)C(=O)O)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Solida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daniellia Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Picea Sitchensis (Plant) Rel Props:Source_db:cmaup_ingredients