Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10876
- Core Entity Id
- 15253
- Source Entity Count
- 1
- Preferred Name
- Anisodine
- Name En
- Pubchem Id
- 11616712
- Smiles Canonical
- CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O
- Molecular Formula
- C17H21NO5
- Molecular Weight
- 319.3570
- Inchikey
- JEJREKXHLFEVHN-QDXGGTILSA-N
- Inchi
- InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11?,12-,13+,14-,15+,17-/m1/s1
- Isomeric Smiles
- CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@@](CO)(C4=CC=CC=C4)O
- Cas Id
- 52646-92-1
- Ob Score
- Mol Logp
- 0.0221
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anisodine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anisodine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anisodine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
anisodine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.ALPHA.-HYDROXYSCOPOLAMINE
Role
alias
Source
HERB_v2
Preferred
No
Name
.ALPHA.-HYDROXYSCOPOLAMINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
52646-92-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
52646-92-1
Role
alias
Source
HERB_v2
Preferred
No
Name
ANISODINE [WHO-DD]
Role
alias
Source
HERB_v2
Preferred
No
Name
ANISODINE [WHO-DD]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5095784
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5095784
Role
alias
Source
itcmdb_public
Preferred
No
Name
DATURAMINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DATURAMINE
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20967080
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20967080
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Z75256J75J
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-Z75256J75J
Role
alias
Source
HERB_v2
Preferred
No
Name
Z75256J75J
Role
alias
Source
HERB_v2
Preferred
No
Name
Z75256J75J
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,4R,5R)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-2,3-dihydroxy-2-phenylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,4R,5R)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-2,3-dihydroxy-2-phenylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.ALPHA.-HYDROXYSCOPOLAMINE52646-92-1ANISODINE [WHO-DD]CHEMBL5095784DATURAMINEDTXSID20967080UNII-Z75256J75JZ75256J75J[(1S,2S,4R,5R)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-2,3-dihydroxy-2-phenylpropanoate
Cross References
Trusted external identifiers retained for this final record.
Cas
52646-92-1
Herb
HBIN016190
Tcmid
1288
Tcm Id
113141230917633176346759
Pub Chem
1161671244386560
Tcmbank
TCMBANKIN016272
Etcm Ingredient
Anisodine
Itcmdb Generated
ITX-INGREDIENT-0A2C9F2E5615
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11?,12-,13+,14-,15+,17-/m1/s1
Mol Wt
319.357
Cas Id
52646-92-1
Smiles
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O
Mol Log P
0.0220999999999999
In Ch Ikey
JEJREKXHLFEVHN-QDXGGTILSA-N
Num Hdonors
2
Drug Likeness
0.601
Num Hacceptors
6
Isomeric Smiles
CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@@](CO)(C4=CC=CC=C4)O
Canonical Smiles
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O
Herb Alias Names
52646-92-1Z75256J75J[(1S,2S,4R,5R)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-2,3-dihydroxy-2-phenylpropanoateUNII-Z75256J75JDATURAMINEANISODINE [WHO-DD]CHEMBL5095784.ALPHA.-HYDROXYSCOPOLAMINEDTXSID20967080
Molecular Weight
319.140
Molecular Weight
319.35
Molecular Formula
C17H21NO5
Molecular Formula
C17H21NO5
Molecular Formula
C17H21NO5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.860
Quantitative Estimate Of Drug Likeness（Qed）
0.601