Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1335
- Core Entity Id
- 4676
- Source Entity Count
- 1
- Preferred Name
- 2-[(6z
- Name En
- Pubchem Id
- 44133541
- Smiles Canonical
- CCCCC=CCC=CCC=CCCCCCC1=C(C(=CC=C1)O)C(=O)O
- Molecular Formula
- C24H34O3
- Molecular Weight
- 370.5330
- Inchikey
- XHGATLCYJAUBJV-AGRJPVHOSA-N
- Inchi
- InChI=1S/C24H34O3/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/h5-6,8-9,11-12,17,19-20,25H,2-4,7,10,13-16,18H2,1H3,(H,26,27)/b6-5-,9-8-,12-11-
- Isomeric Smiles
- CCCC/C=C\C/C=C\C/C=C\CCCCCC1=C(C(=CC=C1)O)C(=O)O
- Cas Id
- Ob Score
- 24.9550
- Mol Logp
- 6.8323
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.2790
- Polar Surface Area
- 58.0000
- Molecular Volume
- 277.0000
- Alogp
- 8.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-[(6Z
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-[(6Z
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-[(6Z
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-[(6Z
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(6z
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-[(6z
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-[(6Z.9Z,12Z)-heptadeca-6,9,12-trienyI]-6-hydroxybenzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
千年健
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Homalomena occulta
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.祛风湿强筋骨药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and bone(sinew) strengthening medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[(6Z.9Z,12Z)-heptadeca-6,9,12-trienyI]-6-hydroxybenzoic acid千年健Homalomena occulta15.祛风湿药(23-26)wind-dampness dispelling medicinal3.祛风湿强筋骨药(5-5)wind-dampness dispelling and bone(sinew) strengthening medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004990
Npass
NPC236713
Tcmsp
MOL000683
Sym Map
SMIT03228
Pub Chem
44133541
Tcmbank
TCMBANKIN033383TCMBANKIN022356
Etcm Ingredient
2-[(6Z2-[(6Z.9Z,12Z)-heptadeca-6,9,12-trienyI]-6-hydroxybenzoic acid
Itcmdb Generated
ITX-INGREDIENT-DC2199E035CAITX-INGREDIENT-403335F9E0ABITX-INGREDIENT-E5AF5D9FE814
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
8
In Ch I
InChI=1S/C24H34O3/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/h5-6,8-9,11-12,17,19-20,25H,2-4,7,10,13-16,18H2,1H3,(H,26,27)/b6-5-,9-8-,12-11-
Mol Wt
370.533
Smiles
c1(C(O[H])=O)c(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c([H])c([
H])c1O[H]
37 Flag
37
C Count
24
Mol Log P
6.832300000000007
N Count
0
O Count
3
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
XHGATLCYJAUBJV-AGRJPVHOSA-N
Ob Score
24.95524.95513924.95513939
Suppress
0
Tcm Name
千年健
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-[(6Z.9Z,12Z)-heptadeca-6,9,12-trienyI]-6-hydroxybenzoic acid.mol2
Num Hdonors
2
Tcm Name En
Homalomena occulta
Level1 Name
15.祛风湿药(23-26)
Level2 Name
3.祛风湿强筋骨药(5-5)
Num H Donors
2
Drug Likeness
0.279
Num Hacceptors
2
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and bone(sinew) strengthening medicinal
Isomeric Smiles
CCCC/C=C\C/C=C\C/C=C\CCCCCC1=C(C(=CC=C1)O)C(=O)O
Molecule Weight
370.58
Num H Acceptors
3
Canonical Smiles
CCCCC=CCC=CCC=CCCCCCC1=C(C(=CC=C1)O)C(=O)O
Molecular Weight
370.250
Molecular Volume
277
Molecular Weight
370.58
Molecular Formula
C24H34O3
Molecular Formula
C24H34O3
Molecular Formula
C24H34O3
Num Rotatable Bonds
14
Num Rotatable Bonds
14
Molecular Polar Surface Area
58
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.279