Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11876
- Core Entity Id
- 16366
- Source Entity Count
- 1
- Preferred Name
- Avicine
- Name En
- Pubchem Id
- 356657
- Smiles Canonical
- C[N+]1=CC2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3
- Molecular Formula
- C20H14NO4+
- Molecular Weight
- 332.3350
- Inchikey
- IUMDBPMWPHHBDU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H14NO4/c1-21-8-12-5-17-18(24-10-23-17)6-14(12)13-3-2-11-4-16-19(25-9-22-16)7-15(11)20(13)21/h2-8H,9-10H2,1H3/q+1
- Isomeric Smiles
- C[N+]1=CC2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3
- Cas Id
- Ob Score
- Mol Logp
- 3.4281
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Avicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Avicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Avicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
avicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridinium, 5-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridinium, 5-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50591665
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50591665
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5181238
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5181238
Role
alias
Source
HERB_v2
Preferred
No
Name
Q63408949
Role
alias
Source
HERB_v2
Preferred
No
Name
Q63408949
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13170174
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13170174
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridinium, 5-methyl-BDBM50591665CHEMBL5181238Q63408949SCHEMBL13170174
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017406
Tcmid
2037
Pub Chem
356657
Tcmbank
TCMBANKIN000642
Etcm Ingredient
Avicine
Itcmdb Generated
ITX-INGREDIENT-FC3A3AA2DEA9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H14NO4/c1-21-8-12-5-17-18(24-10-23-17)6-14(12)13-3-2-11-4-16-19(25-9-22-16)7-15(11)20(13)21/h2-8H,9-10H2,1H3/q+1
Mol Wt
332.3350000000002
Smiles
C[N+]1=CC2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3
Mol Log P
3.428100000000001
In Ch Ikey
IUMDBPMWPHHBDU-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.365
Num Hacceptors
4
Isomeric Smiles
C[N+]1=CC2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3
Canonical Smiles
C[N+]1=CC2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3
Herb Alias Names
CHEMBL5181238SCHEMBL13170174BDBM505916651,3-Benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridinium, 5-methyl-Q63408949
Molecular Weight
332.090
Molecular Weight
332.3 g/mol
Molecular Formula
C20H14NO4+
Molecular Formula
C20H14NO4+
Molecular Formula
C20H14NO4+
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.907
Quantitative Estimate Of Drug Likeness（Qed）
0.365