Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21223
- Core Entity Id
- 26775
- Source Entity Count
- 1
- Preferred Name
- Henicosanoic acid
- Name En
- Pubchem Id
- 16898
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCC(=O)O
- Molecular Formula
- C21H42O2
- Molecular Weight
- 326.5650
- Inchikey
- CKDDRHZIAZRDBW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCC(=O)O
- Cas Id
- 2363-71-5
- Ob Score
- 16.1420
- Mol Logp
- 7.5028
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 19
- Drug Likeness
- 0.2490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Henicosanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Henicosanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Henicosanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2363-71-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2363-71-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
C21:0
Role
alias
Source
itcmdb_public
Preferred
No
Name
C21:0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:39248
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:39248
Role
alias
Source
itcmdb_public
Preferred
No
Name
HENEICOSANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
HENEICOSANOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heneicosanic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heneicosanic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002805
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00002805
Role
alias
Source
HERB_v2
Preferred
No
Name
NRY04FUK8H
Role
alias
Source
HERB_v2
Preferred
No
Name
NRY04FUK8H
Role
alias
Source
itcmdb_public
Preferred
No
Name
heneicosylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
heneicosylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Heneicosanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Heneicosanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heneicosanic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
干地黄;党参;三七;肉苁蓉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN DI HUANG;DANG SHEN;SAN QI;ROU CONG RONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Adhesive Rehmannia Dried Root;Pilose Asiabell ;Sanchi;DesertIiving Cistanche
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2363-71-5C21:0CHEBI:39248HENEICOSANOIC ACIDHeneicosanic acidMFCD00002805NRY04FUK8Hheneicosylic acidn-Heneicosanoic acid干地黄;党参;三七;肉苁蓉GAN DI HUANG;DANG SHEN;SAN QI;ROU CONG RONGAdhesive Rehmannia Dried Root;Pilose Asiabell ;Sanchi;DesertIiving Cistanche
Cross References
Trusted external identifiers retained for this final record.
Cas
2363-71-5
Herb
HBIN029038HBIN029032
Npass
NPC300228
Tcmid
2389831073327699359
Tcmsp
MOL008401
Sym Map
SMIT09699SMIT15713SMIT19220
Tcm Id
227543793
Pub Chem
16898
Tcmbank
TCMBANKIN051309TCMBANKIN061112
Etcm Ingredient
Heneicosanic acid
Itcmdb Generated
ITX-INGREDIENT-6993DCF84DFEITX-INGREDIENT-A4DB83C27553
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)
Mol Wt
326.565
Cas Id
2363-71-5
Smiles
C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([
H])C([H])([H])C([H])([H])C(=O)O[H]
Mol Log P
7.502800000000008
Version
v1,v2
In Ch Ikey
CKDDRHZIAZRDBW-UHFFFAOYSA-N
Ob Score
16.14216.14247045
Suppress
0
Tcm Name
干地黄;党参;三七;肉苁蓉
Tcm Name2
GAN DI HUANG;DANG SHEN;SAN QI;ROU CONG RONG
Mol2 Path
/TCM_database/2003_3d_all/3769.mol2
Reference
2660
Num Hdonors
1
Tcm Name En
Adhesive Rehmannia Dried Root;Pilose Asiabell ;Sanchi;DesertIiving Cistanche
Drug Likeness
0.249
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCC(=O)O
Molecule Weight
326.63
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCC(=O)O
Herb Alias Names
HENEICOSANOIC ACID2363-71-5n-Heneicosanoic acidheneicosylic acidHeneicosanic acidMFCD00002805NRY04FUK8HC21:0CHEBI:39248
Molecular Weight
326.320
Molecular Weight
326.6 g/mol
Molecular Formula
C21H42O2
Molecular Formula
C21H42O2
Molecular Formula
C21H42O2
Num Rotatable Bonds
19
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.249