Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 11Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14210
- Core Entity Id
- 18962
- Source Entity Count
- 1
- Preferred Name
- Chelilutine
- Name En
- Pubchem Id
- 443720
- Smiles Canonical
- C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC5=C(C=C42)OCO5
- Molecular Formula
- C22H20NO5+
- Molecular Weight
- 378.4040
- Inchikey
- LZJHNXHYKRKCDZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H20NO5/c1-23-10-15-20(18(24-2)9-19(25-3)22(15)26-4)13-6-5-12-7-16-17(28-11-27-16)8-14(12)21(13)23/h5-10H,11H2,1-4H3/q+1
- Isomeric Smiles
- C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC5=C(C=C42)OCO5
- Cas Id
- 55950-32-8
- Ob Score
- 53.5488
- Mol Logp
- 3.7252
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chelilutine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chelilutine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chelilutine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chelilutine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
chelilutine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,4-trimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,4-trimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,5-trimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Role
alias
Source
TCMBank
Preferred
No
Name
55950-32-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
55950-32-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9F2E
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9F2E
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSTI5
Role
alias
Source
TCMBank
Preferred
No
Name
C12229
Role
alias
Source
itcmdb_public
Preferred
No
Name
C12229
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:31390
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:31390
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4748098
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4748098
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001318159
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001318159
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27114299
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27114299
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,4-trimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium1,2,5-trimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium55950-32-8AC1L9F2EAC1NSTI5C12229CHEBI:31390CHEMBL4748098DTXSID001318159Q27114299
Cross References
Trusted external identifiers retained for this final record.
Cas
55950-32-8
Herb
HBIN020278
Tcmid
3507
Tcmsp
MOL001482
Sym Map
SMIT00464
Pub Chem
443720
Tcmbank
TCMBANKIN026437
Etcm Ingredient
Chelilutine
Itcmdb Generated
ITX-INGREDIENT-C9D2ED8E5FAC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H20NO5/c1-23-10-15-20(18(24-2)9-19(25-3)22(15)26-4)13-6-5-12-7-16-17(28-11-27-16)8-14(12)21(13)23/h5-10H,11H2,1-4H3/q+1
Mol Wt
378.4040000000002
Cas Id
55950-32-8
Smiles
C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC5=C(C=C42)OCO5
Mol Log P
3.725200000000003
Version
v1,v2
In Ch Ikey
LZJHNXHYKRKCDZ-UHFFFAOYSA-N
Ob Score
53.5488316953.54883253.549
Suppress
0
Num Hdonors
0
Drug Likeness
0.402
Num Hacceptors
5
Isomeric Smiles
C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC5=C(C=C42)OCO5
Molecule Weight
378.43
Canonical Smiles
C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC5=C(C=C42)OCO5
Herb Alias Names
1,2,4-trimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-iumC1222955950-32-8AC1L9F2E1,2,4-trimethoxy-12-methyl-(1,3)benzodioxolo(5,6-c)phenanthridin-12-iumCHEMBL4748098CHEBI:31390DTXSID001318159Q27114299
Molecular Weight
378.130
Molecular Weight
378.4 g/mol
Molecule Formula
C22H20NO5+
Molecular Formula
C22H20NO5+
Molecular Formula
C22H20NO5+
Molecular Formula
C22H20NO5+
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.511
Quantitative Estimate Of Drug Likeness（Qed）
0.402