Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1334
- Core Entity Id
- 4675
- Source Entity Count
- 1
- Preferred Name
- 2'',6''-o-diacetyloninin
- Name En
- Pubchem Id
- 10207893
- Smiles Canonical
- CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)OC)OC(=O)C)O)O
- Molecular Formula
- C26H26O11
- Molecular Weight
- 514.4830
- Inchikey
- WAYQNCRYBDCMOP-XDXGNBCUSA-N
- Inchi
- InChI=1S/C26H26O11/c1-13(27)33-12-21-23(30)24(31)25(35-14(2)28)26(37-21)36-17-8-9-18-20(10-17)34-11-19(22(18)29)15-4-6-16(32-3)7-5-15/h4-11,21,23-26,30-31H,12H2,1-3H3/t21-,23-,24+,25-,26-/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)OC)OC(=O)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7889
- Num H Donors
- 2
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2'',6''-O-Diacetyloninin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2'',6''-O-Diacetyloninin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2'',6''-o-diacetyloninin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2'',6''-o-diacetyloninin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
大豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEMBL464654
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464654
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大豆DA DOUCHEMBL464654
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004989
Npass
NPC43761
Tcmid
5342
Pub Chem
10207893
Tcmbank
TCMBANKIN042332
Etcm Ingredient
2'',6''-O-Diacetyloninin
Itcmdb Generated
ITX-INGREDIENT-A2A49AFA5448
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H26O11/c1-13(27)33-12-21-23(30)24(31)25(35-14(2)28)26(37-21)36-17-8-9-18-20(10-17)34-11-19(22(18)29)15-4-6-16(32-3)7-5-15/h4-11,21,23-26,30-31H,12H2,1-3H3/t21-,23-,24+,25-,26-/m1/s1
Mol Wt
514.4830000000003
Mol Log P
1.7889
In Ch Ikey
WAYQNCRYBDCMOP-XDXGNBCUSA-N
Tcm Name
大豆
Tcm Name2
DA DOU
Mol2 Path
/TCM_database/2007_3d_all/05343.mol2
Reference
4630
Num Hdonors
2
Drug Likeness
0.444
Num Hacceptors
11
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)OC)OC(=O)C)O)O
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)OC)OC(=O)C)O)O
Herb Alias Names
CHEMBL464654
Molecular Weight
514.150
Molecular Weight
514.5 g/mol
Molecular Formula
C26H26O11
Molecular Formula
C26H26O11
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.444