Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30354
- Core Entity Id
- 36925
- Source Entity Count
- 1
- Preferred Name
- Polygalaxanthone iii
- Name En
- Pubchem Id
- 11169063
- Smiles Canonical
- COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)O)O
- Molecular Formula
- C25H28O15
- Molecular Weight
- 568.4840
- Inchikey
- LLJUCXMVRPAONX-RSUXXZLBSA-N
- Inchi
- InChI=1S/C25H28O15/c1-36-12-2-8-11(3-9(12)27)39-13-4-10(28)15(19(31)16(13)17(8)29)22-21(33)20(32)18(30)14(40-22)5-37-24-23(34)25(35,6-26)7-38-24/h2-4,14,18,20-24,26-28,30-35H,5-7H2,1H3/t14?,18?,20?,21?,22?,23?,24?,25-/m1/s1
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)COC5C([C@](CO5)(CO)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.9486
- Num H Donors
- 9
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polygalaxanthone III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polygalaxanthone Iii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Polygalaxanthone iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Polygalaxanthone iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
polygalaxanthone iii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
162857-78-5
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4R)-3,4-DIHYDROXY-4-(HYDROXYMETHYL)OXOLAN-2-YL]OXY}METHYL)-3,4,5-TRIHYDROXYOXAN-2-YL]-1,3,6-TRIHYDROXY-7-METHOXYXANTHEN-9-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-1,3,6-trihydroxy-7-methoxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-1,3,6-trihydroxy-7-methoxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AK687129
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032946068
Role
alias
Source
TCMBank
Preferred
No
Name
BG01788579
Role
alias
Source
TCMBank
Preferred
No
Name
C25H28O15
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0772736
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-028-600-142
Role
alias
Source
TCMBank
Preferred
No
Name
N2241
Role
alias
Source
TCMBank
Preferred
No
Name
Polygalaxanthone III
Role
alias
Source
TCMBank
Preferred
No
Name
Y0164
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC85531601
Role
alias
Source
TCMBank
Preferred
No
Name
西伯利亚远志
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI BO LI YA YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siberian Milkwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
162857-78-52-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4R)-3,4-DIHYDROXY-4-(HYDROXYMETHYL)OXOLAN-2-YL]OXY}METHYL)-3,4,5-TRIHYDROXYOXAN-2-YL]-1,3,6-TRIHYDROXY-7-METHOXYXANTHEN-9-ONE2-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-1,3,6-trihydroxy-7-methoxy-9H-xanthen-9-oneAK687129AKOS032946068BG01788579C25H28O15FT-0772736MolPort-028-600-142N2241Y0164ZINC85531601西伯利亚远志XI BO LI YA YUAN ZHISiberian Milkwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040415
Tcmid
17617
Sym Map
SMIT17271
Pub Chem
11169063138115168
Tcmbank
TCMBANKIN027485TCMBANKIN056987
Etcm Ingredient
Polygalaxanthone III
Itcmdb Generated
ITX-INGREDIENT-537E9DB8AF1DITX-INGREDIENT-583847653B16
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Other ingredients
In Ch I
InChI=1S/C25H28O15/c1-36-12-2-8-11(3-9(12)27)39-13-4-10(28)15(19(31)16(13)17(8)29)22-21(33)20(32)18(30)14(40-22)5-37-24-23(34)25(35,6-26)7-38-24/h2-4,14,18,20-24,26-28,30-35H,5-7H2,1H3/t14?,18?,20?,21?,22?,23?,24?,25-/m1/s1
Mol Wt
568.4840000000005
Smiles
COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)O)O
Mol Log P
-1.9486
Version
v1,v2
In Ch Ikey
LLJUCXMVRPAONX-RSUXXZLBSA-N
Suppress
0
Tcm Name
西伯利亚远志
Tcm Name2
XI BO LI YA YUAN ZHI
Mol2 Path
/TCM_database/2003_3d_all/6969.mol2
Reference
691
Num Hdonors
9
Tcm Name En
Siberian Milkwort
Drug Likeness
0.147
Num Hacceptors
15
Isomeric Smiles
COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)COC5C([C@](CO5)(CO)O)O)O)O)O)O)O
Canonical Smiles
COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)O)O
Herb Alias Names
2-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-1,3,6-trihydroxy-7-methoxy-9H-xanthen-9-one
Molecular Weight
568.140
Molecular Weight
568.5 g/mol
Molecule Formula
C25H28O15
Molecular Formula
C25H28O15
Molecular Formula
C25H28O15
Molecular Formula
C25H28O15
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.045
Quantitative Estimate Of Drug Likeness（Qed）
0.147