Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31703
- Core Entity Id
- 38427
- Source Entity Count
- 1
- Preferred Name
- Reiniose f
- Name En
- Pubchem Id
- 10440817
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O
- Molecular Formula
- C40H52O24
- Molecular Weight
- 916.8320
- Inchikey
- UTLKXLONBJLNEW-LENIYDPXSA-N
- Inchi
- InChI=1S/C40H52O24/c1-54-19-9-17(10-20(55-2)28(19)46)5-7-26(44)58-15-25-31(49)36(62-38-34(52)33(51)30(48)23(13-41)59-38)35(53)39(60-25)64-40(16-43)37(32(50)24(14-42)63-40)61-27(45)8-6-18-11-21(56-3)29(47)22(12-18)57-4/h5-12,23-25,30-39,41-43,46-53H,13-16H2,1-4H3/b7-5+,8-6+/t23-,24-,25-,30-,31-,32-,33+,34-,35-,36+,37+,38+,39-,40+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.5972
- Num H Donors
- 11
- Num H Acceptors
- 24
- Num Rotatable Bonds
- 18
- Drug Likeness
- 0.0510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Reiniose f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Reiniose f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
reiniose f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
BDBM50456576
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50456576
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4210558
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4210558
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BDBM50456576CHEMBL4210558
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042042
Npass
NPC173343
Tcmid
18593
Pub Chem
10440817
Tcmbank
TCMBANKIN050419
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H52O24/c1-54-19-9-17(10-20(55-2)28(19)46)5-7-26(44)58-15-25-31(49)36(62-38-34(52)33(51)30(48)23(13-41)59-38)35(53)39(60-25)64-40(16-43)37(32(50)24(14-42)63-40)61-27(45)8-6-18-11-21(56-3)29(47)22(12-18)57-4/h5-12,23-25,30-39,41-43,46-53H,13-16H2,1-4H3/b7-5+,8-6+/t23-,24-,25-,30-,31-,32-,33+,34-,35-,36+,37+,38+,39-,40+/m1/s1
Mol Wt
916.8320000000006
Smiles
COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O
Mol Log P
-3.597199999999991
In Ch Ikey
UTLKXLONBJLNEW-LENIYDPXSA-N
Mol2 Path
/TCM_database/2007_3d_all/18608.mol2
Reference
2184
Num Hdonors
11
Drug Likeness
0.051
Num Hacceptors
24
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O
Herb Alias Names
CHEMBL4210558BDBM50456576
Molecular Formula
C40H52O24
Molecular Formula
C40H52O24
Num Rotatable Bonds
18