Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23053
- Core Entity Id
- 28812
- Source Entity Count
- 1
- Preferred Name
- Isothebaine
- Name En
- Pubchem Id
- 11281
- Smiles Canonical
- CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=CC=C4)OC)O)OC
- Molecular Formula
- C19H21NO3
- Molecular Weight
- 311.3810
- Inchikey
- RQCOQZNIQLKGTN-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.1615
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.9250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isothebaine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isothebaine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isothebaine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isothebaine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isothebaine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Isothebaine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Isothebaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxy-2,11-dimethoxyaporphine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxy-2,11-dimethoxyaporphine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,11-Dimethoxy-1-hydroxyaporphine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,11-Dimethoxy-1-hydroxyaporphine
Role
alias
Source
itcmdb_public
Preferred
No
Name
568-21-8
Role
alias
Source
HERB_v2
Preferred
No
Name
568-21-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
60CJ5Z6JA4
Role
alias
Source
HERB_v2
Preferred
No
Name
60CJ5Z6JA4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1LEOF8
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0039931
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0039931
Role
alias
Source
HERB_v2
Preferred
No
Name
FT-0773082
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 290957
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 290957
Role
alias
Source
HERB_v2
Preferred
No
Name
Oprea1_410501
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-60CJ5Z6JA4
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-60CJ5Z6JA4
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Isothebaine(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol1-Hydroxy-2,11-dimethoxyaporphine2,11-Dimethoxy-1-hydroxyaporphine568-21-860CJ5Z6JA4AC1LEOF8BRN 0039931FT-0773082NSC 290957Oprea1_410501UNII-60CJ5Z6JA4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031305
Tcmid
11738
Sym Map
SMIT16092
Tcm Id
20216
Pub Chem
11281
Tcmbank
TCMBANKIN022242
Etcm Ingredient
Isothebaine
Itcmdb Generated
ITX-INGREDIENT-5C16262A0943
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1
Mol Wt
311.381
Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=CC=C4)OC)O)OC
Mol Log P
3.161500000000002
Version
v1,v2
In Ch Ikey
RQCOQZNIQLKGTN-ZDUSSCGKSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.925
Num Hacceptors
4
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=CC=C4)OC)O)OC
Herb Alias Names
568-21-82,11-Dimethoxy-1-hydroxyaporphine(+)-Isothebaine1-Hydroxy-2,11-dimethoxyaporphineUNII-60CJ5Z6JA4NSC 290957BRN 003993160CJ5Z6JA4(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
Molecular Weight
311.150
Molecular Weight
311.4 g/mol
Molecule Formula
C19H21NO3
Molecular Formula
C19H21NO3
Molecular Formula
C19H21NO3
Molecular Formula
C19H21NO3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.899
Quantitative Estimate Of Drug Likeness（Qed）
0.925