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
- 36475
- Core Entity Id
- 43736
- Source Entity Count
- 1
- Preferred Name
- Vindolinine-n-oxide
- Name En
- Pubchem Id
- 163184431
- Smiles Canonical
- CC1C2C3C=CC[N+]4(C3C5(C1(C2C(=O)OC)NC6=CC=CC=C65)CC4)[O-]
- Molecular Formula
- C21H24N2O3
- Molecular Weight
- 352.4340
- Inchikey
- KUIUIAAUJDPWQH-SWBAGZEDSA-N
- Inchi
- InChI=1S/C21H24N2O3/c1-12-16-13-6-5-10-23(25)11-9-20(18(13)23)14-7-3-4-8-15(14)22-21(12,20)17(16)19(24)26-2/h3-8,12-13,16-18,22H,9-11H2,1-2H3/t12-,13-,16-,17+,18-,20+,21-,23?/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2[C@@H]3C=CC[N+]4([C@@H]3[C@@]5([C@]1([C@H]2C(=O)OC)NC6=CC=CC=C65)CC4)[O-]
- Cas Id
- Ob Score
- Mol Logp
- 2.4303
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vindolinine N-oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vindolinine N-oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vindolinine-n-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vindolinine-n-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
长春花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG CHUN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Madagascar Periwinkle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Vindolinine N-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vindolinine N-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Vindolinine Nb-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Vindolinine Nb-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Vindolinine N-oxide长春花CHANG CHUN HUAMadagascar PeriwinkleVindolinine Nb-oxide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047960
Tcmid
2248432201
Pub Chem
163184431
Tcmbank
TCMBANKIN023141
Etcm Ingredient
Vindolinine N-oxide
Itcmdb Generated
ITX-INGREDIENT-775437555177ITX-INGREDIENT-D1AB9234E1BC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24N2O3/c1-12-16-13-6-5-10-23(25)11-9-20(18(13)23)14-7-3-4-8-15(14)22-21(12,20)17(16)19(24)26-2/h3-8,12-13,16-18,22H,9-11H2,1-2H3/t12-,13-,16-,17+,18-,20+,21-,23?/m0/s1
Mol Wt
352.4340000000001
Mol Log P
2.4303
In Ch Ikey
KUIUIAAUJDPWQH-SWBAGZEDSA-N
Tcm Name
长春花
Tcm Name2
CHANG CHUN HUA
Mol2 Path
/TCM_database/2007_3d_all/22500.mol2
Reference
2
Num Hdonors
1
Tcm Name En
Madagascar Periwinkle
Drug Likeness
0.365
Num Hacceptors
4
Isomeric Smiles
C[C@H]1[C@H]2[C@@H]3C=CC[N+]4([C@@H]3[C@@]5([C@]1([C@H]2C(=O)OC)NC6=CC=CC=C65)CC4)[O-]
Canonical Smiles
CC1C2C3C=CC[N+]4(C3C5(C1(C2C(=O)OC)NC6=CC=CC=C65)CC4)[O-]
Herb Alias Names
Vindolinine N-oxideVindolinine Nb-oxide
Molecular Weight
352.180
Molecular Formula
C21H24N2O3
Molecular Formula
C21H24N2O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.964
Quantitative Estimate Of Drug Likeness（Qed）
0.365