Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 2Herb: 2Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27690
- Core Entity Id
- 33961
- Source Entity Count
- 1
- Preferred Name
- Nitidine chloride
- Name En
- Pubchem Id
- 25659
- Smiles Canonical
- C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.[Cl-]
- Molecular Formula
- C21H18ClNO4
- Molecular Weight
- 383.8310
- Inchikey
- QLDAACVSUMUMOR-UHFFFAOYSA-M
- Inchi
- InChI=1S/C21H18NO4.ClH/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22;/h4-10H,11H2,1-3H3;1H/q+1;/p-1
- Isomeric Smiles
- C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.[Cl-]
- Cas Id
- Ob Score
- Mol Logp
- 0.7206
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nitidine chloride
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nitidine chloride
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nitidine chloride
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nitidine chloride
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
花椒簕
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA JIAO LE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cuspidate Pricklyash
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1,3)-BENZODIOXOLO(5,6-c)PHENANTHRIDINIUM, 2,3-DIMETHOXY-12-METHYL-, CHLORIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
(1,3)-BENZODIOXOLO(5,6-c)PHENANTHRIDINIUM, 2,3-DIMETHOXY-12-METHYL-, CHLORIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
13063-04-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
13063-04-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Dimethoxy-12-methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-12-ium chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Dimethoxy-12-methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-12-ium chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-146397
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC146397
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nitidine (chloride)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nitidine, chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-XO8WQL69T8
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-XO8WQL69T8
Role
alias
Source
itcmdb_public
Preferred
No
Name
XO8WQL69T8
Role
alias
Source
itcmdb_public
Preferred
No
Name
XO8WQL69T8
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
花椒簕HUA JIAO LECuspidate Pricklyash(1,3)-BENZODIOXOLO(5,6-c)PHENANTHRIDINIUM, 2,3-DIMETHOXY-12-METHYL-, CHLORIDE13063-04-22,3-Dimethoxy-12-methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-12-ium chlorideNSC-146397NSC146397Nitidine (chloride)Nitidine, chlorideUNII-XO8WQL69T8XO8WQL69T8
Cross References
Trusted external identifiers retained for this final record.
Hit
C0492
Herb
HBIN037047
Npass
NPC149471
Tcmid
15623
Tcm Id
13345133462340823409
Pub Chem
25659
Tcmbank
TCMBANKIN043129
Etcm Ingredient
nitidine chloride
Itcmdb Generated
ITX-INGREDIENT-EA700A943654
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H18NO4.ClH/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22;/h4-10H,11H2,1-3H3;1H/q+1;/p-1
Mol Wt
383.8310000000001
Mol Log P
0.7205999999999995
In Ch Ikey
QLDAACVSUMUMOR-UHFFFAOYSA-M
Tcm Name
花椒簕
Tcm Name2
HUA JIAO LE
Mol2 Path
/TCM_database/2007_3d_all/15632.mol2
Reference
660, 1521
Num Hdonors
0
Tcm Name En
Cuspidate Pricklyash
Drug Likeness
0.378
Num Hacceptors
4
Isomeric Smiles
C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.[Cl-]
Canonical Smiles
C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.[Cl-]
Herb Alias Names
13063-04-2Nitidine, chlorideNitidine (chloride)2,3-Dimethoxy-12-methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-12-ium chlorideXO8WQL69T8NSC-146397(1,3)-BENZODIOXOLO(5,6-c)PHENANTHRIDINIUM, 2,3-DIMETHOXY-12-METHYL-, CHLORIDENSC146397UNII-XO8WQL69T8
Molecular Weight
348.120
Molecular Weight
383.8 g/mol
Molecular Formula
C21H18NO4+
Molecular Formula
C21H18ClNO4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.901
Quantitative Estimate Of Drug Likeness（Qed）
0.409