ITCMDBv1
IngredientID 36693

Wiedemannioside a

C37H50O20

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36693
Core Entity Id
43981
Source Entity Count
1
Preferred Name
Wiedemannioside a
Name En
Pubchem Id
46228753
Smiles Canonical
CC1C(C(C(C(O1)COC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
Molecular Formula
C37H50O20
Molecular Weight
814.7870
Inchikey
VXIDKCBQSBYAOT-UZIHOKFYSA-N
Inchi
InChI=1S/C37H50O20/c1-16-27(43)30(46)29(45)24(54-16)14-52-35-33(49)37(51-10-9-18-3-6-19(39)21(41)11-18)56-25(15-53-36-32(48)31(47)28(44)23(13-38)55-36)34(35)57-26(42)8-5-17-4-7-20(40)22(12-17)50-2/h3-8,11-12,16,23-25,27-41,43-49H,9-10,13-15H2,1-2H3/b8-5+/t16-,23+,24-,25+,27-,28+,29-,30+,31-,32+,33+,34+,35+,36+,37+/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.8462
Num H Donors
11
Num H Acceptors
20
Num Rotatable Bonds
15
Drug Likeness
0.0490
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Wiedemannioside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Wiedemannioside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wiedemannioside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
紫花冠毛蕊花*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI HUA GUAN MAO RUI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Purplered-corolla Mullein*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((2R,3R,4R,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy)oxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL590470
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL590470
Role
alias
Source
itcmdb_public
Preferred
No
Name
Wiedemanninoside C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Wiedemanninoside C
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

紫花冠毛蕊花*ZI HUA GUAN MAO RUI HUAPurplered-corolla Mullein*((2R,3R,4R,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy)oxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateCHEMBL590470Wiedemanninoside C[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN048240
Npass
NPC476386
Tcmid
2264622650
Pub Chem
46228753
Tcmbank
TCMBANKIN021793
Itcmdb Generated
ITX-INGREDIENT-D4C23576C831

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C37H50O20/c1-16-27(43)30(46)29(45)24(54-16)14-52-35-33(49)37(51-10-9-18-3-6-19(39)21(41)11-18)56-25(15-53-36-32(48)31(47)28(44)23(13-38)55-36)34(35)57-26(42)8-5-17-4-7-20(40)22(12-17)50-2/h3-8,11-12,16,23-25,27-41,43-49H,9-10,13-15H2,1-2H3/b8-5+/t16-,23+,24-,25+,27-,28+,29-,30+,31-,32+,33+,34+,35+,36+,37+/m0/s1
Mol Wt
814.7870000000006
Mol Log P
-2.846199999999993
In Ch Ikey
VXIDKCBQSBYAOT-UZIHOKFYSA-N
Tcm Name
紫花冠毛蕊花*
Tcm Name2
ZI HUA GUAN MAO RUI HUA
Mol2 Path
/TCM_database/2007_3d_all/22662.mol2
Reference
5449
Num Hdonors
11
Tcm Name En
Purplered-corolla Mullein*
Drug Likeness
0.049
Num Hacceptors
20
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)COC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
Herb Alias Names
Wiedemanninoside C((2R,3R,4R,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy)oxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateCHEMBL590470
Molecular Formula
C37H50O20
Num Rotatable Bonds
15