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: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3157
- Core Entity Id
- 6696
- Source Entity Count
- 1
- Preferred Name
- 3-(3',7'-dimethyl-2',6'-octadienyl)-4-methoxy-benzoicacid
- Name En
- Pubchem Id
- 53916954
- Smiles Canonical
- CC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)OC)C)C
- Molecular Formula
- C18H24O3
- Molecular Weight
- 288.3870
- Inchikey
- IHSAYXMNBDVWDA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H24O3/c1-13(2)6-5-7-14(3)8-9-15-12-16(18(19)20)10-11-17(15)21-4/h6,8,10-12H,5,7,9H2,1-4H3,(H,19,20)
- Isomeric Smiles
- CC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)OC)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6286
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.7440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-(3',7'-Dimethyl-2',6'-octadienyl)-4-methoxybenzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-(3',7'-Dimethyl-2',6'-octadienyl)-4-methoxybenzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(3',7'-dimethyl-2',6'-octadienyl)-4-methoxy-benzoicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-(3',7'-dimethyl-2',6'-octadienyl)-4-methoxy-benzoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
钩状胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU ZHUANG HU JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hooked Pepper*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-3-(3',7'-dimethyl-2',6'-octadienyl)-4-methoxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(3',7'-dimethyl-2',6'-octadienyl)-4-methoxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(3,7-dimethyl-2,6-octadien-1-yl)-4-methoxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(3,7-dimethyl-2,6-octadien-1-yl)-4-methoxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,7-dimethyl-2,6-octadienyl)-4-methoxy-benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,7-dimethyl-2,6-octadienyl)-4-methoxy-benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-4-METHOXYBENZOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-4-METHOXYBENZOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
B0005-189848
Role
alias
Source
HERB_v2
Preferred
No
Name
B0005-189848
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-(3',7'-Dimethyl-2',6'-octadienyl)-4-methoxybenzoic acid钩状胡椒GOU ZHUANG HU JIAOHooked Pepper*(E)-3-(3',7'-dimethyl-2',6'-octadienyl)-4-methoxybenzoic acid(E)-3-(3,7-dimethyl-2,6-octadien-1-yl)-4-methoxybenzoic acid3-(3,7-dimethyl-2,6-octadienyl)-4-methoxy-benzoic acid3-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-4-METHOXYBENZOIC ACIDB0005-189848
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007151
Tcmid
6382
Pub Chem
53916954
Tcmbank
TCMBANKIN002540TCMBANKIN030916
Etcm Ingredient
3-(3',7'-Dimethyl-2',6'-octadienyl)-4-methoxybenzoic acid
Itcmdb Generated
ITX-INGREDIENT-5275ADE0EB23ITX-INGREDIENT-ADD3624767A1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H24O3/c1-13(2)6-5-7-14(3)8-9-15-12-16(18(19)20)10-11-17(15)21-4/h6,8,10-12H,5,7,9H2,1-4H3,(H,19,20)
Mol Wt
288.3870000000001
Smiles
CC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)OC)C)C
Mol Log P
4.628600000000003
In Ch Ikey
IHSAYXMNBDVWDA-UHFFFAOYSA-N
Tcm Name
钩状胡椒
Tcm Name2
GOU ZHUANG HU JIAO
Mol2 Path
/TCM_database/2007_3d_all/06383.mol2
Reference
2323
Num Hdonors
1
Tcm Name En
Hooked Pepper*
Drug Likeness
0.744
Num Hacceptors
2
Isomeric Smiles
CC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)OC)C)C
Canonical Smiles
CC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)OC)C)C
Herb Alias Names
3-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-4-METHOXYBENZOIC ACID(E)-3-(3',7'-dimethyl-2',6'-octadienyl)-4-methoxybenzoic acid(E)-3-(3,7-dimethyl-2,6-octadien-1-yl)-4-methoxybenzoic acid3-(3,7-dimethyl-2,6-octadienyl)-4-methoxy-benzoic acidB0005-189848
Molecular Weight
288.170
Molecular Formula
C18H24O3
Molecular Formula
C18H24O3
Molecular Formula
C18H24O3
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.744