Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 14Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27139
- Core Entity Id
- 33351
- Source Entity Count
- 1
- Preferred Name
- Narcotoline
- Name En
- Pubchem Id
- 442330
- Smiles Canonical
- CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)O)OCO3
- Molecular Formula
- C21H21NO7
- Molecular Weight
- 399.3990
- Inchikey
- LMGZCSKYOKDBES-AEFFLSMTSA-N
- Inchi
- InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/t16-,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)O)OCO3
- Cas Id
- 521-40-4
- Ob Score
- 14.9338
- Mol Logp
- 2.5788
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Narcotoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Narcotoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Narcotoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Narcotoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Narcotoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-NARCOTOLINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-NARCOTOLINE
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S)-3-[(5R)-4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S)-3-[(5R)-4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
521-40-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
521-40-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methyl-4-hydroxy-5,6,7,8-tetrahydro-5-(3-oxo-4,5-dimethoxy-1,3-dihydroisobenzofuran-1-yl)-1,3-dioxolo[4,5-g]isoquinoline
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MRPAC
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50200098
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50200098
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-313-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-313-6
Role
alias
Source
HERB_v2
Preferred
No
Name
M5V1K1QE3F
Role
alias
Source
itcmdb_public
Preferred
No
Name
M5V1K1QE3F
Role
alias
Source
HERB_v2
Preferred
No
Name
NARCOTOLINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
NARCOTOLINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-M5V1K1QE3F
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-M5V1K1QE3F
Role
alias
Source
itcmdb_public
Preferred
No
Name
desmethylnarcotine
Role
alias
Source
HERB_v2
Preferred
No
Name
desmethylnarcotine
Role
alias
Source
itcmdb_public
Preferred
No
Name
narcotoline
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-NARCOTOLINE(3S)-3-[(5R)-4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one3-(4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one521-40-46-Methyl-4-hydroxy-5,6,7,8-tetrahydro-5-(3-oxo-4,5-dimethoxy-1,3-dihydroisobenzofuran-1-yl)-1,3-dioxolo[4,5-g]isoquinolineAC1MRPACDTXSID50200098EINECS 208-313-6M5V1K1QE3FNARCOTOLINE [MI]UNII-M5V1K1QE3Fdesmethylnarcotine
Cross References
Trusted external identifiers retained for this final record.
Cas
521-40-4
Herb
HBIN036351
Npass
NPC92707
Tcmid
15260
Tcmsp
MOL009336
Sym Map
SMIT10481SMIT16806
Tcm Id
2423
Pub Chem
442330
Tcmbank
TCMBANKIN034931
Etcm Ingredient
Narcotoline
Itcmdb Generated
ITX-INGREDIENT-12939CB775D3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/t16-,18+/m1/s1
Mol Wt
399.3990000000002
Cas Id
521-40-4
Smiles
CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)O)OCO3
Mol Log P
2.5788
Version
v1,v2
In Ch Ikey
LMGZCSKYOKDBES-AEFFLSMTSA-N
Ob Score
14.9337886314.93378914.934
Suppress
1
Num Hdonors
1
Drug Likeness
0.789
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)O)OCO3
Molecule Weight
399.43
Canonical Smiles
CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)O)OCO3
Herb Alias Names
521-40-4desmethylnarcotineUNII-M5V1K1QE3FEINECS 208-313-6M5V1K1QE3F(3S)-3-[(5R)-4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-oneNARCOTOLINE [MI](-)-NARCOTOLINEDTXSID50200098
Molecular Weight
399.130
Molecular Weight
399.39
Molecular Formula
C21H21NO7
Molecular Formula
C21H21NO7
Molecular Formula
C21H21NO7
Num Rotatable Bonds
3
Link Ingredient Id
10481.0
Fda Maximum Daily Dose (Fdamdd)
0.906
Quantitative Estimate Of Drug Likeness（Qed）
0.789