Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 8Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2919
- Core Entity Id
- 6432
- Source Entity Count
- 1
- Preferred Name
- 2-[(z)-heptadec-i1-enyl]-6-hydroxybenzoic acid
- Name En
- Pubchem Id
- 44133540
- Smiles Canonical
- CCCCCC=CCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
- Molecular Formula
- C24H38O3
- Molecular Weight
- 374.5650
- Inchikey
- QXBAIZZDGIOKAV-SREVYHEPSA-N
- Inchi
- InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h6-7,17,19-20,25H,2-5,8-16,18H2,1H3,(H,26,27)/b7-6-
- Isomeric Smiles
- CCCCC/C=C\CCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
- Cas Id
- Ob Score
- 18.8699
- Mol Logp
- 7.2803
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.2360
- Polar Surface Area
- 58.0000
- Molecular Volume
- 289.0000
- Alogp
- 9.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-[(Z)-Heptadec-I1-Enyl]-6-Hydroxybenzoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-[(Z)-Heptadec-I1-Enyl]-6-Hydroxybenzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-[(Z)-heptadec-I1-enyl]-6-hydroxybenzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-[(Z)-heptadec-I1-enyl]-6-hydroxybenzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(z)-heptadec-i1-enyl]-6-hydroxybenzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-[(z)-heptadec-i1-enyl]-6-hydroxybenzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1150271-94-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
1150271-94-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(11Z)-11-Heptadecen-1-yl-6-hydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(11Z)-11-Heptadecen-1-yl-6-hydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601240326
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601240326
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1150271-94-52-(11Z)-11-Heptadecen-1-yl-6-hydroxybenzoic acidDTXSID601240326
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006866
Npass
NPC249404
Tcmsp
MOL000685
Sym Map
SMIT03230
Pub Chem
44133540
Tcmbank
TCMBANKIN046804
Etcm Ingredient
2-[(Z)-heptadec-I1-enyl]-6-hydroxybenzoic acid
Itcmdb Generated
ITX-INGREDIENT-D2BCE6AB03A1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
9
In Ch I
InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h6-7,17,19-20,25H,2-5,8-16,18H2,1H3,(H,26,27)/b7-6-
Mol Wt
374.565
37 Flag
37
C Count
24
Mol Log P
7.280300000000008
N Count
0
O Count
3
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
QXBAIZZDGIOKAV-SREVYHEPSA-N
Ob Score
18.86991718.8699174418.87
Suppress
0
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/3.祛风湿强筋骨药(5-5)/千年健/Structure/2-[(Z)-heptadec-I1-enyl]-6-hydroxybenzoic acid.mol2
Num Hdonors
2
Num H Donors
2
Drug Likeness
0.236
Num Hacceptors
2
Isomeric Smiles
CCCCC/C=C\CCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Molecule Weight
374.62
Num H Acceptors
3
Canonical Smiles
CCCCCC=CCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Herb Alias Names
2-(11Z)-11-Heptadecen-1-yl-6-hydroxybenzoic acidDTXSID6012403261150271-94-5
Molecular Weight
374.280
Molecular Volume
289
Molecular Weight
374.62
Molecular Formula
C24H38O3
Molecular Formula
C24H38O3
Num Rotatable Bonds
16
Num Rotatable Bonds
16
Molecular Polar Surface Area
58
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.236