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
- 12876
- Core Entity Id
- 17482
- Source Entity Count
- 1
- Preferred Name
- Bocconoline
- Name En
- Pubchem Id
- 181121
- Smiles Canonical
- CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)CO
- Molecular Formula
- C22H21NO5
- Molecular Weight
- 379.4120
- Inchikey
- GKBDCSXIKLSKMH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H21NO5/c1-23-16(10-24)20-13(6-7-17(25-2)22(20)26-3)14-5-4-12-8-18-19(28-11-27-18)9-15(12)21(14)23/h4-9,16,24H,10-11H2,1-3H3
- Isomeric Smiles
- CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)CO
- Cas Id
- Ob Score
- Mol Logp
- 3.7359
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bocconoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bocconoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bocconoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bocconoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
博落回
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO LUO HUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pink Plumepoppy
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1322007-90-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1322007-90-8
Role
alias
Source
HERB_v2
Preferred
No
Name
32906-88-0
Role
alias
Source
HERB_v2
Preferred
No
Name
32906-88-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4754766
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4754766
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-51286
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-51286
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90954563
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90954563
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8447
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8447
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3181943
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3181943
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
博落回BO LUO HUIPink Plumepoppy(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methanol1322007-90-832906-88-0CHEMBL4754766DA-51286DTXSID90954563FS-8447SCHEMBL3181943
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018693
Npass
NPC97405
Tcmid
2523
Pub Chem
181121
Tcmbank
TCMBANKIN042540
Etcm Ingredient
Bocconoline
Itcmdb Generated
ITX-INGREDIENT-941E2133E6CD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H21NO5/c1-23-16(10-24)20-13(6-7-17(25-2)22(20)26-3)14-5-4-12-8-18-19(28-11-27-18)9-15(12)21(14)23/h4-9,16,24H,10-11H2,1-3H3
Mol Wt
379.4120000000001
Mol Log P
3.735900000000003
In Ch Ikey
GKBDCSXIKLSKMH-UHFFFAOYSA-N
Tcm Name
博落回
Tcm Name2
BO LUO HUI
Mol2 Path
/TCM_database/2007_3d_all/02523.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Pink Plumepoppy
Drug Likeness
0.748
Num Hacceptors
6
Isomeric Smiles
CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)CO
Canonical Smiles
CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)CO
Herb Alias Names
32906-88-0(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methanol1322007-90-8(1,2-dimethoxy-12-methyl-13H-(1,3)benzodioxolo(5,6-c)phenanthridin-13-yl)methanolSCHEMBL3181943CHEMBL4754766DTXSID90954563FS-8447DA-51286
Molecular Weight
379.140
Molecular Weight
379.4 g/mol
Molecular Formula
C22H21NO5
Molecular Formula
C22H21NO5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.955
Quantitative Estimate Of Drug Likeness（Qed）
0.748