Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10518
- Core Entity Id
- 14853
- Source Entity Count
- 1
- Preferred Name
- Alstonal
- Name En
- Pubchem Id
- 14191522
- Smiles Canonical
- CC(=O)C1=COCC2C1CC3C4(CC2N3)C5=CC=CC=C5N(C4=O)C
- Molecular Formula
- C20H22N2O3
- Molecular Weight
- 338.4070
- Inchikey
- JUWMPKQYUSKQSY-KWJBKDRPSA-N
- Inchi
- InChI=1S/C20H22N2O3/c1-11(23)13-9-25-10-14-12(13)7-18-20(8-16(14)21-18)15-5-3-4-6-17(15)22(2)19(20)24/h3-6,9,12,14,16,18,21H,7-8,10H2,1-2H3/t12-,14+,16-,18-,20-/m0/s1
- Isomeric Smiles
- CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]3[C@]4(C[C@@H]2N3)C5=CC=CC=C5N(C4=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.7705
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alstonal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alstonal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alstonal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alstonal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alstonisine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alstonisine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alstonisine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alstonisine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
大叶糖胶树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE TANG JIAO SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Deviltree Alstonia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2R,7R,9S,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,7R,9S,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Alstonal
Role
alias
Source
HERB_v2
Preferred
No
Name
Alstonal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alstonisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alstonisine
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL592449
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL592449
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21832078
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21832078
Role
alias
Source
itcmdb_public
Preferred
No
Name
alstonal
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Alstonisine大叶糖胶树DA YE TANG JIAO SHUDeviltree Alstonia(1S,2R,7R,9S,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-oneCHEMBL592449SCHEMBL21832078
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015767HBIN015774
Npass
NPC267399NPC279527
Tcmid
1003998
Pub Chem
14191522
Tcmbank
TCMBANKIN008832TCMBANKIN018734TCMBANKIN058941
Etcm Ingredient
AlstonalAlstonisine
Itcmdb Generated
ITX-INGREDIENT-46BBD498542CITX-INGREDIENT-5628937CD234ITX-INGREDIENT-593ADC97A53EITX-INGREDIENT-93BD9D1BD414
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22N2O3/c1-11(23)13-9-25-10-14-12(13)7-18-20(8-16(14)21-18)15-5-3-4-6-17(15)22(2)19(20)24/h3-6,9,12,14,16,18,21H,7-8,10H2,1-2H3/t12-,14+,16-,18-,20-/m0/s1
Mol Wt
338.4070000000001
Smiles
CC(=O)C1=COCC2C1CC3C4(CC2N3)C5=CC=CC=C5N(C4=O)C
Mol Log P
1.7705
In Ch Ikey
JUWMPKQYUSKQSY-KWJBKDRPSA-N
Tcm Name
大叶糖胶树
Tcm Name2
DA YE TANG JIAO SHU
Mol2 Path
/TCM_database/2007_3d_all/00998.mol2/TCM_database/2007_3d_all/01003.mol2
Reference
3020
Num Hdonors
1
Tcm Name En
Deviltree Alstonia
Drug Likeness
0.848
Num Hacceptors
4
Isomeric Smiles
CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]3[C@]4(C[C@@H]2N3)C5=CC=CC=C5N(C4=O)C
Canonical Smiles
CC(=O)C1=COCC2C1CC3C4(CC2N3)C5=CC=CC=C5N(C4=O)C
Herb Alias Names
AlstonisineCHEMBL592449SCHEMBL21832078(1S,2R,7R,9S,10S)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one
Molecular Weight
338.160
Molecular Weight
338.4 g/mol
Molecular Formula
C20H22N2O3
Molecular Formula
C20H22N2O3
Molecular Formula
C20H22N2O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.9240.932
Quantitative Estimate Of Drug Likeness（Qed）
0.7930.848