Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28508
- Core Entity Id
- 34873
- Source Entity Count
- 1
- Preferred Name
- O-methylbulbocapnine
- Name En
- Pubchem Id
- 10246564
- Smiles Canonical
- CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)OC)OC)OCO3
- Molecular Formula
- C20H21NO4
- Molecular Weight
- 339.3910
- Inchikey
- GDVPELGSXTWKDA-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C20H21NO4/c1-21-7-6-12-9-15-20(25-10-24-15)18-16(12)13(21)8-11-4-5-14(22-2)19(23-3)17(11)18/h4-5,9,13H,6-8,10H2,1-3H3/t13-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)OC)OCO3
- Cas Id
- Ob Score
- Mol Logp
- 3.1846
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
O-methylbulbocapnine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
O-methylbulbocapnine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
O-methylbulbocapnine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
o-methylbulbocapnine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7,7a,8-tetrahydro-11,12-dimethoxy-7-methyl-, (7aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7,7a,8-tetrahydro-11,12-dimethoxy-7-methyl-, (7aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS000277289
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS000277289
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464955
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464955
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC785162
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC785162
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7,7a,8-tetrahydro-11,12-dimethoxy-7-methyl-, (7aS)-AKOS000277289CHEMBL464955NSC785162
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038105
Npass
NPC247389
Tcmid
14154
Pub Chem
10246564
Tcmbank
TCMBANKIN043491
Etcm Ingredient
O-methylbulbocapnine
Itcmdb Generated
ITX-INGREDIENT-28C9DF0B0F54
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H21NO4/c1-21-7-6-12-9-15-20(25-10-24-15)18-16(12)13(21)8-11-4-5-14(22-2)19(23-3)17(11)18/h4-5,9,13H,6-8,10H2,1-3H3/t13-/m0/s1
Mol Wt
339.3910000000001
Smiles
CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)OC)OC)OCO3
Mol Log P
3.184600000000002
In Ch Ikey
GDVPELGSXTWKDA-ZDUSSCGKSA-N
Mol2 Path
/TCM_database/2007_3d_all/14161.mol2
Reference
1508, 1521
Num Hdonors
0
Drug Likeness
0.84
Num Hacceptors
5
Isomeric Smiles
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)OC)OCO3
Canonical Smiles
CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)OC)OC)OCO3
Herb Alias Names
5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7,7a,8-tetrahydro-11,12-dimethoxy-7-methyl-, (7aS)-CHEMBL464955NSC785162AKOS000277289NSC-785162
Molecular Weight
339.150
Molecular Weight
339.4 g/mol
Molecular Formula
C20H21NO4
Molecular Formula
C20H21NO4
Molecular Formula
C20H21NO4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.944
Quantitative Estimate Of Drug Likeness（Qed）
0.840