Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39441
- Core Entity Id
- 73636
- Source Entity Count
- 1
- Preferred Name
- (1 e,22z)-1,22-diferuloyloxydocosane
- Name En
- Pubchem Id
- 101751331
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC2=CC(=C(C=C2)O)OC)O
- Molecular Formula
- C42H62O8
- Molecular Weight
- 694.9500
- Inchikey
- FKPYDKGDBYFMGX-XDHTVYJESA-N
- Inchi
- InChI=1S/C42H62O8/c1-47-39-33-35(23-27-37(39)43)25-29-41(45)49-31-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-32-50-42(46)30-26-36-24-28-38(44)40(34-36)48-2/h23-30,33-34,43-44H,3-22,31-32H2,1-2H3/b29-25+,30-26+
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 10.7300
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 29
- Drug Likeness
- 0.0490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1 e,22z)-1,22-diferuloyloxydocosane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1 e,22z)-1,22-diferuloyloxydocosane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1 e,22z)-1,22-diferuloyloxydocosane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1E,22Z)-1,22-Diferuloyloxydocosane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(1E,22Z)-1,22-Diferuloyloxydocosane
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002500
Tcmid
5504
Pub Chem
101751331
Tcmbank
TCMBANKIN016521
Etcm Ingredient
(1E,22Z)-1,22-Diferuloyloxydocosane
Itcmdb Generated
ITX-INGREDIENT-4D0AC03B6192
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H62O8/c1-47-39-33-35(23-27-37(39)43)25-29-41(45)49-31-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-32-50-42(46)30-26-36-24-28-38(44)40(34-36)48-2/h23-30,33-34,43-44H,3-22,31-32H2,1-2H3/b29-25+,30-26+
Mol Wt
694.9500000000007
Smiles
COC1=C(C=CC(=C1)C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC2=CC(=C(C=C2)O)OC)O
Mol Log P
10.72999999999999
In Ch Ikey
FKPYDKGDBYFMGX-XDHTVYJESA-N
Num Hdonors
2
Drug Likeness
0.049
Num Hacceptors
8
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC2=CC(=C(C=C2)O)OC)O
Molecular Weight
694.440
Molecular Weight
694.9 g/mol
Molecular Formula
C42H62O8
Molecular Formula
C42H62O8
Molecular Formula
C42H62O8
Num Rotatable Bonds
29
Fda Maximum Daily Dose (Fdamdd)
0.403
Quantitative Estimate Of Drug Likeness（Qed）
0.049