Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 5Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12478
- Core Entity Id
- 17038
- Source Entity Count
- 1
- Preferred Name
- Beta-narcotine
- Name En
- Pubchem Id
- 19728
- Smiles Canonical
- CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
- Molecular Formula
- C22H23NO7
- Molecular Weight
- 413.4260
- Inchikey
- AKNNEGZIBPJZJG-QZTJIDSGSA-N
- Inchi
- InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18-/m1/s1
- Isomeric Smiles
- CN1CCC2=CC3=C(C(=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
- Cas Id
- Ob Score
- Mol Logp
- 2.8818
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-Narcotine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-Narcotine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Beta-narcotine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-narcotine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-narcotine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-beta-narcotine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-beta-narcotine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (R-(R*,R*))-
Role
alias
Source
TCMBank
Preferred
No
Name
3860-46-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3860-46-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2EQH
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS003673314
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-128-62-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAS-128-62-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:95149
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8G2016
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000323
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000323
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000323
Role
alias
Source
TCMBank
Preferred
No
Name
L-beta-Narcotine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-beta-Narcotine
Role
alias
Source
HERB_v2
Preferred
No
Name
LS-84359
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-006-822-780
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016388-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00016388-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NINDS_000323
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL14386820
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000987
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_000987
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum3_000527
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum3_000527
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_001069
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum_001069
Role
alias
Source
HERB_v2
Preferred
No
Name
β-narcotine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-beta-narcotine(3R)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (R-(R*,R*))-3860-46-66,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-oneAC1L2EQHAKOS003673314CAS-128-62-1CHEBI:95149CTK8G2016DivK1c_000323IDI1_000323KBio1_000323L-beta-NarcotineLS-84359MolPort-006-822-780NCGC00016388-01NINDS_000323SCHEMBL14386820Spectrum2_000987Spectrum3_000527Spectrum_001069β-narcotine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018202
Npass
NPC48637
Tcmid
1525925440
Sym Map
SMIT18865
Pub Chem
1972831411
Tcmbank
TCMBANKIN020725
Etcm Ingredient
Beta-Narcotine
Itcmdb Generated
ITX-INGREDIENT-E9B4B9D43FCE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18-/m1/s1
Mol Wt
413.4260000000003
Smiles
CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
Mol Log P
2.881800000000001
Version
v1,v2
In Ch Ikey
AKNNEGZIBPJZJG-QZTJIDSGSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.709
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC3=C(C(=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
Canonical Smiles
CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
Herb Alias Names
L-beta-Narcotine3860-46-6(3R)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-oneNCGC00016388-01CAS-128-62-1(-)-beta-narcotineSpectrum_001069Spectrum2_000987Spectrum3_000527
Molecular Weight
413.150
Molecular Weight
413.4 g/mol
Molecular Formula
C22H23NO7
Molecular Formula
C22H23NO7
Molecular Formula
C22H23NO7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.750
Quantitative Estimate Of Drug Likeness（Qed）
0.709