Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2727
- Core Entity Id
- 6218
- Source Entity Count
- 1
- Preferred Name
- Mukurozioside i_qt
- Name En
- Pubchem Id
- 21550518
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)OCC(=CCCC(=CCCC(=COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)C)O)O)O)OC6C(C(C(C(O6)C)O)O)O)C)C)C)CO)O)O)O)O
- Molecular Formula
- C50H84O28
- Molecular Weight
- 1133.1940
- Inchikey
- JTFUZUKZRPQJLA-NOFUDWGNSA-N
- Inchi
- InChI=1S/C50H84O28/c1-18(10-8-12-19(2)16-67-49-43(77-47-39(65)35(61)29(55)23(6)71-47)41(31(57)25(14-51)73-49)75-45-37(63)33(59)27(53)21(4)69-45)11-9-13-20(3)17-68-50-44(78-48-40(66)36(62)30(56)24(7)72-48)42(32(58)26(15-52)74-50)76-46-38(64)34(60)28(54)22(5)70-46/h10,13,16,21-66H,8-9,11-12,14-15,17H2,1-7H3/b18-10+,19-16+,20-13-/t21-,22-,23-,24-,25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,49-,50-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)O)OC/C(=C\CC/C(=C/CC/C(=C/O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@H](O6)C)O)O)O)/C)/C)/C)CO)O)O)O)O
- Cas Id
- 103001-34-9
- Ob Score
- 27.9679
- Mol Logp
- -5.6166
- Num H Donors
- 16
- Num H Acceptors
- 28
- Num Rotatable Bonds
- 21
- Drug Likeness
- 0.0380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6R)-5-Hydroxy-2-[(2Z,6E,10E)-11-[[(2R,3R,4S,5R,6R)-5-Hydroxy-6-(Hydroxymethyl)-3,4-Bis[[(2S,3R,4R,5R,6R)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-2,6,10-Trimethylundeca-2,6,10-Trienoxy]-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Mukurozioside I_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6R)-5-Hydroxy-2-[(2Z,6E,10E)-11-[[(2R,3R,4S,5R,6R)-5-Hydroxy-6-(Hydroxymethyl)-3,4-Bis[[(2S,3R,4R,5R,6R)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-2,6,10-Trimethylundeca-2,6,10-Trienoxy]-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2Z,6E,10E)-11-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-2,6,10-trimethylundeca-2,6,10-trienoxy]-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3r,4r,5r,6r)-2-[[(2r,3r,4s,5r,6r)-5-hydroxy-2-[(2z,6e,10e)-11-[[(2r,3r,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-2,6,10-trimethylundeca-2,6,10-trienoxy]-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3r,4r,5r,6r)-2-[[(2r,3r,4s,5r,6r)-5-hydroxy-2-[(2z,6e,10e)-11-[[(2r,3r,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-2,6,10-trimethylundeca-2,6,10-trienoxy]-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mukurozioside I_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mukurozioside I_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mukurozioside i_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mukurozioside i_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2Z,6E,10E)-11-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy]oxan-2-yl]oxy-2,6,10-trimethyl-undeca-2,6,10-trienoxy]-6-(hydroxymethyl)-3-[(2
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2Z,6E,10E)-11-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]tetrahydropyran-2-yl]oxy-2,6,10-trimethyl-undeca-2,6,10-trienoxy]-6
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2Z,6E,10E)-11-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-2,6,10-trienoxy]-6-(hydroxymethyl)-3-[(2S,
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2Z,6E,10E)-11-[(2R,3R,4S,5R,6R)-5-hydroxy-6-methylol-3,4-bis[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]tetrahydropyran-2-yl]oxy-2,6,10-trimethyl-undeca-2,6,10-trienoxy]-6-methyl
Role
alias
Source
TCMBank
Preferred
No
Name
Mukurozioside Ⅱb_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Mukurozioside Ⅱb_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Mukurozioside Ⅱb_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
mukurozioside Ib_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
mukurozioside Ib_qt
Role
alias
Source
TCMBank
Preferred
No
Name
mukurozioside Ib_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
mukurozioside Iib_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
mukurozioside Iib_qt
Role
alias
Source
TCMBank
Preferred
No
Name
mukurozioside Iib_qt
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6R)-5-Hydroxy-2-[(2Z,6E,10E)-11-[[(2R,3R,4S,5R,6R)-5-Hydroxy-6-(Hydroxymethyl)-3,4-Bis[[(2S,3R,4R,5R,6R)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-2,6,10-Trimethylundeca-2,6,10-Trienoxy]-(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2Z,6E,10E)-11-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy]oxan-2-yl]oxy-2,6,10-trimethyl-undeca-2,6,10-trienoxy]-6-(hydroxymethyl)-3-[(2(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2Z,6E,10E)-11-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]tetrahydropyran-2-yl]oxy-2,6,10-trimethyl-undeca-2,6,10-trienoxy]-6(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2Z,6E,10E)-11-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-2,6,10-trienoxy]-6-(hydroxymethyl)-3-[(2S,(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2Z,6E,10E)-11-[(2R,3R,4S,5R,6R)-5-hydroxy-6-methylol-3,4-bis[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]tetrahydropyran-2-yl]oxy-2,6,10-trimethyl-undeca-2,6,10-trienoxy]-6-methylMukurozioside Ⅱb_qtmukurozioside Ib_qtmukurozioside Iib_qt
Cross References
Trusted external identifiers retained for this final record.
Cas
103001-34-9
Herb
HBIN006638HBIN035881
Tcmsp
MOL010346MOL010347
Sym Map
SMIT11402SMIT11403
Pub Chem
21550518
Tcmbank
TCMBANKIN000300TCMBANKIN007634
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C50H84O28/c1-18(10-8-12-19(2)16-67-49-43(77-47-39(65)35(61)29(55)23(6)71-47)41(31(57)25(14-51)73-49)75-45-37(63)33(59)27(53)21(4)69-45)11-9-13-20(3)17-68-50-44(78-48-40(66)36(62)30(56)24(7)72-48)42(32(58)26(15-52)74-50)76-46-38(64)34(60)28(54)22(5)70-46/h10,13,16,21-66H,8-9,11-12,14-15,17H2,1-7H3/b18-10+,19-16+,20-13-/t21-,22-,23-,24-,25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,49-,50-/m1/s1
Mol Wt
1133.194000000001
Cas Id
103001-34-9
Mol Log P
-5.61659999999999
Version
v1,v2
In Ch Ikey
JTFUZUKZRPQJLA-NOFUDWGNSA-N
Ob Score
27.96790927.9679091427.9687.5037.5030877.503087307
Suppress
0
Num Hdonors
16
Drug Likeness
0.038
Num Hacceptors
28
Isomeric Smiles
C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)O)OC/C(=C\CC/C(=C/CC/C(=C/O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@H](O6)C)O)O)O)/C)/C)/C)CO)O)O)O)O
Molecule Weight
1133.34224.38
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)OCC(=CCCC(=CCCC(=COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)C)O)O)O)OC6C(C(C(C(O6)C)O)O)O)C)C)C)CO)O)O)O)O
Molecular Weight
1147.21
Molecular Formula
C51H86O28
Molecular Formula
C50H84O28C51H86O28
Num Rotatable Bonds
21