Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10522
- Core Entity Id
- 14857
- Source Entity Count
- 1
- Preferred Name
- Alstonine
- Name En
- Pubchem Id
- 441979
- Smiles Canonical
- CC1C2CN3C=CC4=C5C=CC=CC5=NC4=C3CC2C(=CO1)C(=O)OC.Cl
- Molecular Formula
- C21H20N2O3
- Molecular Weight
- 348.4020
- Inchikey
- WYTGDNHDOZPMIW-RCBQFDQVSA-N
- Inchi
- InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.4052
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alstonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alstonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alstonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alstonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4,5,6,16,17-Hexadehydro-16-(methoxycarbonyl)-19alpha-methyl-20alpha-oxayohimbanium
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5,6,16,17-Hexadehydro-16-(methoxycarbonyl)-19alpha-methyl-20alpha-oxayohimbanium
Role
alias
Source
HERB_v2
Preferred
No
Name
642-18-2
Role
alias
Source
HERB_v2
Preferred
No
Name
642-18-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALSTONINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
ALSTONINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alstonine, hydroxide, inner salt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alstonine, hydroxide, inner salt
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2612
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2612
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_041680
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_041680
Role
alias
Source
itcmdb_public
Preferred
No
Name
SB0M27Q90X
Role
alias
Source
itcmdb_public
Preferred
No
Name
SB0M27Q90X
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-SB0M27Q90X
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-SB0M27Q90X
Role
alias
Source
HERB_v2
Preferred
No
Name
alstonin
Role
alias
Source
HERB_v2
Preferred
No
Name
alstonin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,4,5,6,16,17-Hexadehydro-16-(methoxycarbonyl)-19alpha-methyl-20alpha-oxayohimbanium642-18-2ALSTONINE [MI]Alstonine, hydroxide, inner saltCHEBI:2612NCI60_041680SB0M27Q90XUNII-SB0M27Q90Xalstonin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015773
Tcmid
1002
Tcm Id
176076853
Pub Chem
441979
Tcmbank
TCMBANKIN004809
Etcm Ingredient
Alstonine
Itcmdb Generated
ITX-INGREDIENT-ECE7CA828A0E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16-/m0/s1
Mol Wt
348.4020000000001
Smiles
CC1C2CN3C=CC4=C5C=CC=CC5=NC4=C3CC2C(=CO1)C(=O)OC.Cl
Mol Log P
3.405200000000002
In Ch Ikey
WYTGDNHDOZPMIW-RCBQFDQVSA-N
Num Hdonors
0
Drug Likeness
0.633
Num Hacceptors
5
Isomeric Smiles
C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC
Canonical Smiles
CC1C2CN3C=CC4=C5C=CC=CC5=NC4=C3CC2C(=CO1)C(=O)OC
Herb Alias Names
642-18-2alstoninUNII-SB0M27Q90XCHEBI:2612SB0M27Q90XALSTONINE [MI]3,4,5,6,16,17-Hexadehydro-16-(methoxycarbonyl)-19alpha-methyl-20alpha-oxayohimbaniumAlstonine, hydroxide, inner saltNCI60_041680
Molecular Weight
346.170
Molecular Weight
0
Molecular Formula
C22H22N2O2
Molecular Formula
C21H21ClN2O3
Molecular Formula
C21H20N2O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.850
Quantitative Estimate Of Drug Likeness（Qed）
0.646