Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23009
- Core Entity Id
- 28763
- Source Entity Count
- 1
- Preferred Name
- Isosinomenine
- Name En
- Pubchem Id
- 11551643
- Smiles Canonical
- CN1CCC23C=C(C(=O)CC2C1CC4=C3C(=C(C=C4)OC)O)OC
- Molecular Formula
- C19H23NO4
- Molecular Weight
- 329.3960
- Inchikey
- OWDQPILTDJLGCN-QHRIQVFBSA-N
- Inchi
- InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,10,12-13,22H,6-9H2,1-3H3/t12-,13+,19-/m1/s1
- Isomeric Smiles
- CN1CC[C@@]23C=C(C(=O)C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.0181
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isosinomenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isosinomenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isosinomenine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isosinomenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isosinomenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,9S,10S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,9S,10S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(?)-8,14-Dihydrosalutaridine
Role
alias
Source
TCMBank
Preferred
No
Name
510-42-9
Role
alias
Source
HERB_v2
Preferred
No
Name
510-42-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17899
Role
alias
Source
HERB_v2
Preferred
No
Name
C17899
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81369
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81369
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27155306
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27155306
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,9S,10S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one(?)-8,14-Dihydrosalutaridine510-42-9C17899CHEBI:81369Q27155306
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031253
Npass
NPC254959
Tcmid
11714
Sym Map
SMIT16086
Pub Chem
11551643
Tcmbank
TCMBANKIN030795
Etcm Ingredient
Isosinomenine
Itcmdb Generated
ITX-INGREDIENT-EFDF7012771D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,10,12-13,22H,6-9H2,1-3H3/t12-,13+,19-/m1/s1
Mol Wt
329.3960000000001
Smiles
CN1CCC23C=C(C(=O)CC2C1CC4=C3C(=C(C=C4)OC)O)OC
Mol Log P
2.0181
Version
v1,v2
In Ch Ikey
OWDQPILTDJLGCN-QHRIQVFBSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.899
Num Hacceptors
5
Isomeric Smiles
CN1CC[C@@]23C=C(C(=O)C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC
Canonical Smiles
CN1CCC23C=C(C(=O)CC2C1CC4=C3C(=C(C=C4)OC)O)OC
Herb Alias Names
(1S,9S,10S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one(1S,9S,10S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo(7.5.3.01,10.02,7)heptadeca-2(7),3,5,13-tetraen-12-oneCHEBI:81369C17899Q27155306510-42-9
Molecular Weight
329.160
Molecular Weight
329.4 g/mol
Molecule Formula
C19H23NO4
Molecular Formula
C19H23NO4
Molecular Formula
C19H23NO4
Molecular Formula
C19H23NO4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.856
Quantitative Estimate Of Drug Likeness（Qed）
0.899