Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37909
- Core Entity Id
- 60227
- Source Entity Count
- 1
- Preferred Name
- 1,24-tetracosanediol diferulate
- Name En
- Pubchem Id
- 11967021
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC2=CC(=C(C=C2)O)OC)O
- Molecular Formula
- C44H66O8
- Molecular Weight
- 723.0040
- Inchikey
- JVYGWGTXGGTEAZ-WWQQVGJXSA-N
- Inchi
- InChI=1S/C44H66O8/c1-49-41-35-37(25-29-39(41)45)27-31-43(47)51-33-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-34-52-44(48)32-28-38-26-30-40(46)42(36-38)50-2/h25-32,35-36,45-46H,3-24,33-34H2,1-2H3/b31-27+,32-28+
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 11.5102
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 31
- Drug Likeness
- 0.0450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,24-Tetracosanediol diferulate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,24-Tetracosanediol diferulate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,24-tetracosanediol diferulate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,24-tetracosanediol diferulate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
莨菪子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LANG DANG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Black Henbane Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,24-Tetracosanedioldiferulate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,24-Tetracosanedioldiferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL443415
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL443415
Role
alias
Source
HERB_v2
Preferred
No
Name
(1 e,24z)-1,-24-diferuloyloxytetracosane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1E,24Z)-1,-24-Diferuloyloxytetracosane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
山竹子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN ZHU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyflower Garcinia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
莨菪子LANG DANG ZIBlack Henbane Seed1,24-Tetracosanedioldiferulate24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateCHEMBL443415(1 e,24z)-1,-24-diferuloyloxytetracosane(1E,24Z)-1,-24-Diferuloyloxytetracosane山竹子SHAN ZHU ZIManyflower Garcinia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000660HBIN002501
Npass
NPC83062NPC276272
Tcmid
210215505
Pub Chem
1196702111039865
Tcmbank
TCMBANKIN016663TCMBANKIN009663TCMBANKIN061584
Etcm Ingredient
1,24-Tetracosanediol diferulate(1E,24Z)-1,-24-Diferuloyloxytetracosane
Itcmdb Generated
ITX-INGREDIENT-227A7790DB2EITX-INGREDIENT-EBE007A75042ITX-INGREDIENT-4B6221196A54ITX-INGREDIENT-6D6E64A06947
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C44H66O8/c1-49-41-35-37(25-29-39(41)45)27-31-43(47)51-33-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-34-52-44(48)32-28-38-26-30-40(46)42(36-38)50-2/h25-32,35-36,45-46H,3-24,33-34H2,1-2H3/b31-27+,32-28+
Mol Wt
723.0040000000007
Smiles
COC1=C(C=CC(=C1)C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC2=CC(=C(C=C2)O)OC)O
Mol Log P
11.51019999999999
In Ch Ikey
JVYGWGTXGGTEAZ-WWQQVGJXSA-N
Tcm Name
莨菪子
Tcm Name2
LANG DANG ZI
Mol2 Path
/TCM_database/2007_3d_all/21037.mol2
Reference
4607
Num Hdonors
2
Tcm Name En
Black Henbane Seed
Drug Likeness
0.045
Num Hacceptors
8
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC2=CC(=C(C=C2)O)OC)O
Herb Alias Names
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate24-((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate1,24-TetracosanedioldiferulateCHEMBL443415
Molecular Weight
722.480
Molecular Weight
723 g/mol
Molecular Formula
C44H66O8
Molecular Formula
C44H66O8
Molecular Formula
C44H66O8
Num Rotatable Bonds
31
Fda Maximum Daily Dose (Fdamdd)
0.387
Quantitative Estimate Of Drug Likeness（Qed）
0.045