Tubeimoside A
PubChem CID: 51346132
Connections displayed (default: 10).
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| Compound Synonyms | TUBEIMOSIDE A, Tubeimoside, Tubeimoside-1, Lobatoside-H, Tubeimoside-I, CHEBI:183959, s3814, CCG-270671, AC-34798 |
|---|---|
| Topological Polar Surface Area | 445.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 92.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 32.0 |
| Iupac Name | [(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (1R,3R,5R,6S,7S,8R,10S,13S,14S,15R,24R,25R,28R,29S,32S,37S,41R,42R,44S)-6,7,13,14,19,44-hexahydroxy-5-(hydroxymethyl)-19,24,28,29,35,35,42-heptamethyl-17,21-dioxo-2,4,9,11,16,22-hexaoxaoctacyclo[22.20.0.03,8.010,15.025,42.028,41.029,38.032,37]tetratetracont-38-ene-32-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C63H98O29 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDLDEZGLVXPNOJ-GVCHXLJZSA-N |
| Fcsp3 | 0.9206349206349206 |
| Logs | -3.918 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.749 |
| Compound Name | Tubeimoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1318.62 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1318.62 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1319.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.339677600000005 |
| Inchi | InChI=1S/C63H98O29/c1-26-38(71)46(88-51-44(77)39(72)30(66)22-81-51)45(78)52(85-26)89-48-41(74)32(68)24-83-54(48)92-56(79)63-15-13-57(2,3)17-28(63)27-9-10-35-59(5)18-29(65)50-60(6,34(59)11-12-62(35,8)61(27,7)14-16-63)25-84-36(69)19-58(4,80)20-37(70)87-47-40(73)31(67)23-82-53(47)90-49-43(76)42(75)33(21-64)86-55(49)91-50/h9,26,28-35,38-55,64-68,71-78,80H,10-25H2,1-8H3/t26-,28-,29-,30+,31-,32-,33+,34+,35+,38-,39-,40-,41-,42+,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,58?,59-,60-,61+,62+,63-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@H]8[C@]7(COC(=O)CC(CC(=O)O[C@@H]9[C@H]([C@H](CO[C@H]9O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O8)CO)O)O)O)O)(C)O)C)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bolbostemma Paniculatum (Plant) Rel Props:Source_db:cmaup_ingredients