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: 13Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9775
- Core Entity Id
- 14033
- Source Entity Count
- 1
- Preferred Name
- Agaricic acid
- Name En
- Pubchem Id
- 12629
- Smiles Canonical
- CCCCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O
- Molecular Formula
- C22H40O7
- Molecular Weight
- 416.5550
- Inchikey
- HZLCGUXUOFWCCN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)
- Isomeric Smiles
- CCCCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.8490
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 20
- Drug Likeness
- 0.2090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agaricic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agaricic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agaricic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
agaricic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Hydroxynonadecane-1,2,3-tricarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxynonadecane-1,2,3-tricarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
666-99-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
666-99-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Agaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Agaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Agaricin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Agaricin
Role
alias
Source
HERB_v2
Preferred
No
Name
Agaricinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Agaricinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Agaricinsaeure
Role
alias
Source
HERB_v2
Preferred
No
Name
Agaricinsaeure
Role
alias
Source
itcmdb_public
Preferred
No
Name
Laricic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Laricic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
agaricicacid
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Cetylcitric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Cetylcitric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Hexadecylcitric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hexadecylcitric acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Hydroxynonadecane-1,2,3-tricarboxylic acid666-99-9Agaric acidAgaricinAgaricinic acidAgaricinsaeureLaricic acidagaricicacidalpha-Cetylcitric acidn-Hexadecylcitric acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014818
Npass
NPC241949
Tcmid
25932700
Tcm Id
1368313684
Pub Chem
12629
Tcmbank
TCMBANKIN009827
Etcm Ingredient
Agaricic acid
Itcmdb Generated
ITX-INGREDIENT-494761FAB250
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)
Mol Wt
416.5550000000001
Smiles
CCCCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O
Mol Log P
4.849000000000004
In Ch Ikey
HZLCGUXUOFWCCN-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.209
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O
Canonical Smiles
CCCCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O
Herb Alias Names
Agaric acid666-99-9AgaricinAgaricinic acidLaricic acidn-Hexadecylcitric acidAgaricinsaeure2-Hydroxynonadecane-1,2,3-tricarboxylic acidalpha-Cetylcitric acid
Molecular Weight
416.280
Molecular Weight
416.5 g/mol
Molecular Formula
C22H40O7
Molecular Formula
C22H40O7
Molecular Formula
C22H40O7
Num Rotatable Bonds
20
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.209