Rugosin B
PubChem CID: 54676084
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| Compound Synonyms | Rugosin B, Benzoic acid, 2-[[(11aR,14R,15R,15aS,17aR)-1,9,11,11a,13,14,15,15a,17,17a-decahydro-2,3,4,5,6,13-hexahydroxy-9,17-dioxo-14-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-15-[(3,4,5-trihydroxybenzoyl)oxy]dibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-7-yl]oxy]-3,4,5-trihydroxy-, 2-[hexahydroxy-dioxo-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-(3,4,5-trihydroxybenzoyl)oxy-[?]yl]oxy-3,4,5-trihydroxy-benzoic acid |
|---|---|
| Topological Polar Surface Area | 455.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[[(7R,10S,11R,12R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-12-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,19,21-pentaen-21-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C42H34O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDYYYPQYFPZVNE-PZNKHSRWSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.191 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.561 |
| Compound Name | Rugosin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 954.134 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 954.134 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 954.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.552366070588239 |
| Inchi | InChI=1S/C42H34O26/c43-16(10-1-17(44)27(50)18(45)2-10)7-15-36(67-39(60)11-3-19(46)28(51)20(47)4-11)37-24(66-42(15)63)9-64-40(61)13-8-23(65-35-14(38(58)59)6-22(49)30(53)34(35)57)31(54)33(56)26(13)25-12(41(62)68-37)5-21(48)29(52)32(25)55/h1-4,6,8,12,15,24,36-37,42,44-57,63H,5,7,9H2,(H,58,59)/t12-,15-,24-,36-,37-,42?/m1/s1 |
| Smiles | C1[C@@H]2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)OC[C@@H]4[C@H]([C@@H]([C@H](C(O4)O)CC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC2=O)OC7=C(C(=C(C=C7C(=O)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients