Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27821
- Core Entity Id
- 34107
- Source Entity Count
- 1
- Preferred Name
- Nonacosane
- Name En
- Pubchem Id
- 12409
- Smiles Canonical
- 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([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])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]
- Molecular Formula
- C29H60
- Molecular Weight
- 408.7990
- Inchikey
- IGGUPRCHHJZPBS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
- Cas Id
- 630-03-5
- Ob Score
- 8.1241
- Mol Logp
- 11.5589
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 26
- Drug Likeness
- 0.1250
- Polar Surface Area
- 0.0000
- Molecular Volume
- Alogp
- 14.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nonacosane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nonacosane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nonacosane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nonacosane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nonacosane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鱼腥草; 当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata; Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
630-03-5
Role
alias
Source
HERB_v2
Preferred
No
Name
630-03-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-36284
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-36284
Role
alias
Source
HERB_v2
Preferred
No
Name
CELIDONIOL, DEOXY-
Role
alias
Source
HERB_v2
Preferred
No
Name
CELIDONIOL, DEOXY-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7613
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7613
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 211-126-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-126-2
Role
alias
Source
HERB_v2
Preferred
No
Name
IGL1697BK1
Role
alias
Source
HERB_v2
Preferred
No
Name
IGL1697BK1
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00009356
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00009356
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-IGL1697BK1
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-IGL1697BK1
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Nonacosane
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Nonacosane
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
N-Nonacosane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-nonacosane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
n-nonacosane
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
鱼腥草; 当归Houttuynia cordata; Angelica sinensis630-03-5AI3-36284CELIDONIOL, DEOXY-CHEBI:7613EINECS 211-126-2IGL1697BK1MFCD00009356UNII-IGL1697BK1n-Nonacosane2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
630-03-5
Herb
HBIN037220HBIN037156HBIN037157HBIN037225
Npass
NPC26974
Tcmid
15651239033475036162
Tcmsp
MOL000514
Sym Map
SMIT01535SMIT01934SMIT03097
Tcm Id
2269234261930620426
Pub Chem
12409
Tcmbank
TCMBANKIN055610TCMBANKIN061139
Etcm Ingredient
NonacosaneN-nonacosane
Itcmdb Generated
ITX-INGREDIENT-3F7E13BDF0E2ITX-INGREDIENT-D84AE3EF79F1ITX-INGREDIENT-C1DA444D9C3A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
14
In Ch I
InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3
Mol Wt
408.7990000000003
Cas Id
630-03-5
Smiles
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([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])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]
37 Flag
37
C Count
29
Mol Log P
11.55889999999999
N Count
0
O Count
0
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
IGGUPRCHHJZPBS-UHFFFAOYSA-N
Ob Score
8.124095127
Suppress
1
Tcm Name
鱼腥草; 当归
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/nonacosane.mol2; /TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/Nonacosane.mol2
Num Hdonors
0
Tcm Name En
Houttuynia cordata; Angelica sinensis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
0
Drug Likeness
0.125
Num Hacceptors
0
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Molecule Weight
408.89
Num H Acceptors
0
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Herb Alias Names
n-Nonacosane630-03-5UNII-IGL1697BK1CHEBI:7613IGL1697BK1EINECS 211-126-2MFCD00009356CELIDONIOL, DEOXY-AI3-36284
Molecular Weight
58.080
Molecular Volume
348; 350
Molecular Weight
409
Molecule Formula
C29H60
Molecular Formula
C4H10
Molecular Formula
C29H60
Molecular Formula
C29H60
Num Rotatable Bonds
26
Link Ingredient Id
1535.0
Num Rotatable Bonds
26
Molecular Polar Surface Area
0
Fda Maximum Daily Dose (Fdamdd)
0.025
Quantitative Estimate Of Drug Likeness（Qed）
0.431