Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16456
- Core Entity Id
- 21460
- Source Entity Count
- 1
- Preferred Name
- Dehydrodiscretamine
- Name En
- Pubchem Id
- 102316663
- Smiles Canonical
- COC1=CC2=C3C=C4C=CC(=C(C4=C[NH+]3CCC2=CC1=O)OC)O
- Molecular Formula
- C19H18NO4+
- Molecular Weight
- 324.3560
- Inchikey
- XXLNLCVMHJBPLJ-UHFFFAOYSA-O
- Inchi
- InChI=1S/C19H17NO4/c1-23-18-9-13-12(8-17(18)22)5-6-20-10-14-11(7-15(13)20)3-4-16(21)19(14)24-2/h3-4,7-10,21H,5-6H2,1-2H3/p+1
- Isomeric Smiles
- COC1=C(C=C2CC[N+]3=C(C2=C1)C=C4C=CC(=C(C4=C3)OC)O)O
- Cas Id
- 89560-99-6
- Ob Score
- 71.2935
- Mol Logp
- 2.7788
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehydrodiscretamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dehydrodiscretamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydrodiscretamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydrodiscretamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dehydrodiscretamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dehydrodiscretamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-hydroxy-2,9-dimethoxy-6,7-dihydro-5H-isoquinolino(2,1-b)isoquinolin-7-ium-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
10-hydroxy-2,9-dimethoxy-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3,10-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3,10-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
89560-99-6
Role
alias
Source
HERB_v2
Preferred
No
Name
89560-99-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydrodiscretamine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10-hydroxy-2,9-dimethoxy-6,7-dihydro-5H-isoquinolino(2,1-b)isoquinolin-7-ium-3-one10-hydroxy-2,9-dimethoxy-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one2,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3,10-diol89560-99-6
Cross References
Trusted external identifiers retained for this final record.
Cas
89560-99-6
Herb
HBIN023020
Tcmid
35627
Tcmsp
MOL006447
Sym Map
SMIT08061
Tcm Id
5106
Pub Chem
102316663157159
Tcmbank
TCMBANKIN004083
Etcm Ingredient
dehydrodiscretamine
Itcmdb Generated
ITX-INGREDIENT-7BE722CB009B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H17NO4/c1-23-18-9-13-12(8-17(18)22)5-6-20-10-14-11(7-15(13)20)3-4-16(21)19(14)24-2/h3-4,7-10,21H,5-6H2,1-2H3/p+1
Mol Wt
324.3560000000001
Cas Id
89560-99-6
Smiles
COC1=CC2=C3C=C4C=CC(=C(C4=C[NH+]3CCC2=CC1=O)OC)O
Mol Log P
2.778800000000002
Version
v1,v2
In Ch Ikey
XXLNLCVMHJBPLJ-UHFFFAOYSA-O
Ob Score
71.2935105171.29351171.294
Suppress
0
Num Hdonors
2
Drug Likeness
0.712
Num Hacceptors
4
Isomeric Smiles
COC1=C(C=C2CC[N+]3=C(C2=C1)C=C4C=CC(=C(C4=C3)OC)O)O
Molecule Weight
324.38
Canonical Smiles
COC1=C(C=C2CC[N+]3=C(C2=C1)C=C4C=CC(=C(C4=C3)OC)O)O
Herb Alias Names
2,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3,10-diol2,9-dimethoxy-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium-3,10-diol10-hydroxy-2,9-dimethoxy-6,7-dihydro-5H-isoquinolino(2,1-b)isoquinolin-7-ium-3-one10-hydroxy-2,9-dimethoxy-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one89560-99-6
Molecular Weight
324.120
Molecular Weight
324.3 g/mol
Molecular Formula
C19H18NO4+
Molecular Formula
C19H18NO4+
Molecular Formula
C19H18NO4+
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.865
Quantitative Estimate Of Drug Likeness（Qed）
0.712