Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31832
- Core Entity Id
- 38573
- Source Entity Count
- 1
- Preferred Name
- Rhein diglucoside
- Name En
- Pubchem Id
- 5320960
- Smiles Canonical
- C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C=C(C=C4C2=O)C(=O)O)OC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C27H28O16
- Molecular Weight
- 608.5050
- Inchikey
- DAWXNKFHSGLRPS-MGOLZIDOSA-N
- Inchi
- InChI=1S/C27H28O16/c28-6-13-18(31)21(34)23(36)26(42-13)40-11-3-1-2-9-15(11)20(33)16-10(17(9)30)4-8(25(38)39)5-12(16)41-27-24(37)22(35)19(32)14(7-29)43-27/h1-5,13-14,18-19,21-24,26-29,31-32,34-37H,6-7H2,(H,38,39)/t13-,14-,18-,19+,21+,22+,23-,24-,26-,27-/m1/s1
- Isomeric Smiles
- C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)C(=O)O
- Cas Id
- Ob Score
- 2.9280
- Mol Logp
- -3.4824
- Num H Donors
- 9
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rhein Diglucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rhein diglucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rhein diglucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rhein diglucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rhein diglucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9,10-dioxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT01N
Role
alias
Source
TCMBank
Preferred
No
Name
rhein diglucoside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
9,10-dioxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acidAC1NT01N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042205
Npass
NPC153500
Tcmid
18745
Tcmsp
MOL002267
Sym Map
SMIT04544SMIT17456
Pub Chem
5320960
Tcmbank
TCMBANKIN000819
Etcm Ingredient
Rhein diglucoside
Itcmdb Generated
ITX-INGREDIENT-CD8096801156
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H28O16/c28-6-13-18(31)21(34)23(36)26(42-13)40-11-3-1-2-9-15(11)20(33)16-10(17(9)30)4-8(25(38)39)5-12(16)41-27-24(37)22(35)19(32)14(7-29)43-27/h1-5,13-14,18-19,21-24,26-29,31-32,34-37H,6-7H2,(H,38,39)/t13-,14-,18-,19+,21+,22+,23-,24-,26-,27-/m1/s1
Mol Wt
608.5050000000006
Smiles
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C=C(C=C4C2=O)C(=O)O)OC5C(C(C(C(O5)CO)O)O)O
Mol Log P
-3.482399999999997
Version
v1,v2
In Ch Ikey
DAWXNKFHSGLRPS-MGOLZIDOSA-N
Ob Score
2.9282.9280467062.928047
Suppress
1
Num Hdonors
9
Drug Likeness
0.126
Num Hacceptors
15
Isomeric Smiles
C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)C(=O)O
Molecule Weight
608.55
Canonical Smiles
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4OC5C(C(C(C(O5)CO)O)O)O)C(=O)O
Molecular Weight
608.140
Molecular Weight
608.55
Molecular Formula
C27H28O16
Molecular Formula
C27H28O16
Num Rotatable Bonds
7
Link Ingredient Id
4544.0
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.126