Julibroside I
PubChem CID: 5352113
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Julibroside I, NSC722901, NSC-722901 |
|---|---|
| Topological Polar Surface Area | 821.0 |
| Hydrogen Bond Donor Count | 28.0 |
| Heavy Atom Count | 161.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [3-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6bR,10S,12aR)-10-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2E,6S)-6-[5-[(2E,6S)-2,6-dimethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.1 |
| Molecular Formula | C108H174O53 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDRKKIVDGBXFBA-HDMINGSQSA-N |
| Fcsp3 | 0.8981481481481481 |
| Logs | -0.76 |
| Rotatable Bond Count | 40.0 |
| Logd | 1.772 |
| Compound Name | Julibroside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2320.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2319.09 |
| Hydrogen Bond Acceptor Count | 53.0 |
| Molecular Weight | 2320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 61.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -9.609067399999972 |
| Inchi | InChI=1S/C108H174O53/c1-18-103(13,160-95-79(134)68(123)60(115)43(5)142-95)29-21-23-42(4)89(138)153-82-45(7)145-96(80(135)74(82)129)161-104(14,19-2)28-20-22-41(3)88(137)151-59-34-108(100(139)159-99-87(72(127)65(120)52(37-111)149-99)158-94-81(136)84(155-92-77(132)69(124)63(118)50(35-109)146-92)83(46(8)144-94)154-91-76(131)66(121)53(38-112)148-91)48(32-101(59,9)10)47-24-25-56-105(15)30-27-58(102(11,12)55(105)26-31-106(56,16)107(47,17)33-57(108)114)152-98-86(157-93-78(133)70(125)64(119)51(36-110)147-93)73(128)67(122)54(150-98)40-141-97-85(71(126)61(116)44(6)143-97)156-90-75(130)62(117)49(113)39-140-90/h18-19,22-23,43-87,90-99,109-136H,1-2,20-21,24-40H2,3-17H3/b41-22+,42-23+/t43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57-,58+,59+,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,90?,91?,92?,93?,94?,95?,96?,97?,98?,99?,103-,104-,105+,106-,107-,108-/m1/s1 |
| Smiles | CC1C(C(C(C(O1)O[C@@](C)(CC/C=C(\C)/C(=O)OC2C(OC(C(C2O)O)O[C@@](C)(CC/C=C(\C)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(C4CC3(C)C)CCC6[C@]5(CCC7[C@@]6(CC[C@@H](C7(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)O)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C=C)C)C=C)O)O)O |
| Nring | 15.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients