Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14204
- Core Entity Id
- 18956
- Source Entity Count
- 1
- Preferred Name
- Chelerythrine methanolate
- Name En
- Pubchem Id
- 11740441
- Smiles Canonical
- CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C(=C3)OC)OCO5
- Molecular Formula
- C22H21NO5
- Molecular Weight
- 379.4120
- Inchikey
- OOQIIAZCZVJYHN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H21NO5/c1-23-10-16-12(5-6-17(24-2)22(16)26-4)14-8-18(25-3)13-7-19-20(28-11-27-19)9-15(13)21(14)23/h5-9H,10-11H2,1-4H3
- Isomeric Smiles
- CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C(=C3)OC)OCO5
- Cas Id
- Ob Score
- 1.9910
- Mol Logp
- 4.2111
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chelerythrine Methanolate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chelerythrine methanolate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chelerythrine methanolate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chelerythrine methanolate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
chelerythrine methanolate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,6-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,6-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-methoxydihydrochelerythrine
Role
alias
Source
HERB_v2
Preferred
No
Name
12-methoxydihydrochelerythrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxydihydrochelerythrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxydihydrochelerythrine
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL465651
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL465651
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,6-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine12-methoxydihydrochelerythrine6-MethoxydihydrochelerythrineCHEMBL465651
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020271
Tcmid
3499
Tcmsp
MOL005098
Sym Map
SMIT00592
Tcm Id
220225780
Pub Chem
11740441
Tcmbank
TCMBANKIN031498
Etcm Ingredient
Chelerythrine methanolate
Itcmdb Generated
ITX-INGREDIENT-2BF0F1FDD044
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H21NO5/c1-23-10-16-12(5-6-17(24-2)22(16)26-4)14-8-18(25-3)13-7-19-20(28-11-27-19)9-15(13)21(14)23/h5-9H,10-11H2,1-4H3
Mol Wt
379.4120000000001
Smiles
CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C(=C3)OC)OCO5
Mol Log P
4.211100000000003
Version
v1,v2
In Ch Ikey
OOQIIAZCZVJYHN-UHFFFAOYSA-N
Ob Score
1.9911.9912188731.991219
Suppress
0
Num Hdonors
0
Drug Likeness
0.679
Num Hacceptors
6
Isomeric Smiles
CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C(=C3)OC)OCO5
Molecule Weight
381.46
Canonical Smiles
CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C(=C3)OC)OCO5
Herb Alias Names
6-Methoxydihydrochelerythrine1,2,6-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine1,2,6-trimethoxy-12-methyl-13H-(1,3)benzodioxolo(5,6-c)phenanthridine12-methoxydihydrochelerythrineCHEMBL465651
Molecular Weight
379.140
Molecular Weight
381.46
Molecule Formula
C22H21NO5
Molecular Formula
C22H21NO5
Molecular Formula
C22H21NO5
Molecular Formula
C22H21NO5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.902
Quantitative Estimate Of Drug Likeness（Qed）
0.674