Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16351
- Core Entity Id
- 21345
- Source Entity Count
- 1
- Preferred Name
- Decamine
- Name En
- Pubchem Id
- 5351247
- Smiles Canonical
- CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.[Cl-]
- Molecular Formula
- C30H40ClN4+
- Molecular Weight
- 492.1310
- Inchikey
- IHLKQCODTQXANL-UHFFFAOYSA-O
- Inchi
- InChI=1S/C30H38N4.ClH/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;1H/p+1
- Isomeric Smiles
- CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.[Cl-]
- Cas Id
- Ob Score
- Mol Logp
- 3.1742
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.2500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Decamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Decamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Decamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Decamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
decamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dekadin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dekadin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dequadin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dequadin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dequavagyn
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dequavagyn
Role
alias
Source
HERB_v2
Preferred
No
Name
Dequavet
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dequavet
Role
alias
Source
HERB_v2
Preferred
No
Name
Erosept
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erosept
Role
alias
Source
HERB_v2
Preferred
No
Name
Grocreme
Role
alias
Source
itcmdb_public
Preferred
No
Name
Grocreme
Role
alias
Source
HERB_v2
Preferred
No
Name
Labosept
Role
alias
Source
itcmdb_public
Preferred
No
Name
Labosept
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC166454
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC166454
Role
alias
Source
HERB_v2
Preferred
No
Name
Oralgol
Role
alias
Source
HERB_v2
Preferred
No
Name
Oralgol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rumilet
Role
alias
Source
HERB_v2
Preferred
No
Name
Rumilet
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
DekadinDequadinDequavagynDequavetEroseptGrocremeLaboseptNSC166454OralgolRumilet
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022898
Npass
NPC51770
Tcmid
4831
Sym Map
SMIT23319
Tcm Id
223335124
Pub Chem
5351247
Tcmbank
TCMBANKIN021765
Etcm Ingredient
Decamine
Itcmdb Generated
ITX-INGREDIENT-0D434131489FITX-INGREDIENT-8CEF399B2FEC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H38N4.ClH/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;1H/p+1
Mol Wt
492.1310000000002
Smiles
CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.[Cl-]
Mol Log P
3.174240000000001
Version
v2
In Ch Ikey
IHLKQCODTQXANL-UHFFFAOYSA-O
Suppress
0
Num Hdonors
2
Drug Likeness
0.25
Num Hacceptors
2
Isomeric Smiles
CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.[Cl-]
Canonical Smiles
CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.[Cl-]
Herb Alias Names
NSC166454DequavagynDekadinDequadinDequavetEroseptGrocremeLaboseptOralgolRumilet
Molecular Weight
219.970
Molecular Weight
492.1 g/mol
Molecular Formula
C8H6Cl2O3
Molecular Formula
C30H40ClN4+
Molecular Formula
C30H40ClN4+
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.852