Clematernoside D
PubChem CID: 49799265
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| Compound Synonyms | Clematernoside D, CHEMBL1171445, BDBM50322762 |
|---|---|
| Topological Polar Surface Area | 804.0 |
| Hydrogen Bond Donor Count | 28.0 |
| Heavy Atom Count | 150.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4460.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 57.0 |
| Uniprot Id | P23219, P35354 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT30, NPT31 |
| Xlogp | -8.2 |
| Molecular Formula | C98H152O52 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQRSXCMDPLDAJV-PARJEWBKSA-N |
| Fcsp3 | 0.8775510204081632 |
| Logs | -2.037 |
| Rotatable Bond Count | 32.0 |
| Logd | -0.085 |
| Compound Name | Clematernoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2161.93 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2160.92 |
| Hydrogen Bond Acceptor Count | 52.0 |
| Molecular Weight | 2162.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 57.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.010100399999985 |
| Inchi | InChI=1S/C98H152O52/c1-35-54(106)62(114)69(121)82(134-35)131-31-47-58(110)64(116)71(123)87(141-47)148-79-61(113)44(27-99)137-91(81(79)144-53(105)16-12-38-11-14-43(129-10)41(103)25-38)146-77-46(29-101)139-86(74(126)67(77)119)140-49-33-133-84(68(120)60(49)112)147-78-56(108)37(3)136-89(75(78)127)149-80-57(109)42(104)30-130-90(80)143-52-18-19-94(6)50(95(52,7)34-102)17-20-97(9)51(94)15-13-39-40-26-93(4,5)21-23-98(40,24-22-96(39,97)8)92(128)150-88-72(124)65(117)59(111)48(142-88)32-132-83-73(125)66(118)76(45(28-100)138-83)145-85-70(122)63(115)55(107)36(2)135-85/h11-14,16,25,35-37,40,42,44-52,54-91,99-104,106-127H,15,17-24,26-34H2,1-10H3/b16-12+/t35-,36-,37-,40-,42-,44+,45+,46+,47+,48+,49+,50+,51+,52-,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-,88-,89-,90-,91-,94-,95-,96+,97+,98-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3OC(=O)/C=C/C4=CC(=C(C=C4)OC)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6CO[C@H]([C@@H]([C@@H]6O)O)O[C@@H]7[C@H]([C@@H](O[C@H]([C@@H]7O)O[C@@H]8[C@H]([C@H](CO[C@H]8O[C@H]9CC[C@]1([C@H]([C@]9(C)CO)CC[C@@]2([C@@H]1CC=C1[C@]2(CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)C)O)CO)CO)O)O)O)O)O)O)O |
| Nring | 16.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all