Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36465
- Core Entity Id
- 43725
- Source Entity Count
- 1
- Preferred Name
- Vincoline
- Name En
- Pubchem Id
- 101650315
- Smiles Canonical
- CC1C23CC(O1)(C4(C5(C2N(CC5)CC=C3)C6=CC=CC=C6N4)O)C(=O)OC
- Molecular Formula
- C21H24N2O4
- Molecular Weight
- 368.4330
- Inchikey
- YOQNZWXFGROKGY-FOSYVSQFSA-N
- Inchi
- InChI=1S/C21H24N2O4/c1-13-18-8-5-10-23-11-9-19(16(18)23)14-6-3-4-7-15(14)22-21(19,25)20(12-18,27-13)17(24)26-2/h3-8,13,16,22,25H,9-12H2,1-2H3/t13-,16-,18?,19+,20+,21-/m0/s1
- Isomeric Smiles
- C[C@H]1C23C[C@](O1)([C@]4([C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)O)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.4032
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vincoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vincoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vincoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vincoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
vincoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11034-66-5
Role
alias
Source
HERB_v2
Preferred
No
Name
11034-66-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-Epimelobaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-Epimelobaline
Role
alias
Source
HERB_v2
Preferred
No
Name
Aspidospermidine-3-carboxylic acid, 6,7-didehydro-3,20-epoxy-2-hydroxy-, methyl ester, (2-beta,3-alpha,5-alpha,12-beta,19-alpha,20S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Aspidospermidine-3-carboxylic acid, 6,7-didehydro-3,20-epoxy-2-hydroxy-, methyl ester, (2-beta,3-alpha,5-alpha,12-beta,19-alpha,20S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
QLD37A79WK
Role
alias
Source
itcmdb_public
Preferred
No
Name
QLD37A79WK
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-QLD37A79WK
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-QLD37A79WK
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11034-66-520-EpimelobalineAspidospermidine-3-carboxylic acid, 6,7-didehydro-3,20-epoxy-2-hydroxy-, methyl ester, (2-beta,3-alpha,5-alpha,12-beta,19-alpha,20S)-QLD37A79WKUNII-QLD37A79WK
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047946
Tcmid
22477
Sym Map
SMIT18171
Pub Chem
101650315303256678358513
Tcmbank
TCMBANKIN014325
Etcm Ingredient
Vincoline
Itcmdb Generated
ITX-INGREDIENT-AE9242D1F73B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H24N2O4/c1-13-18-8-5-10-23-11-9-19(16(18)23)14-6-3-4-7-15(14)22-21(19,25)20(12-18,27-13)17(24)26-2/h3-8,13,16,22,25H,9-12H2,1-2H3/t13-,16-,18?,19+,20+,21-/m0/s1
Mol Wt
368.433
Smiles
CC1C23CC(O1)(C4(C5(C2N(CC5)CC=C3)C6=CC=CC=C6N4)O)C(=O)OC
Mol Log P
1.4032
Version
v1,v2
In Ch Ikey
YOQNZWXFGROKGY-FOSYVSQFSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.577
Num Hacceptors
6
Isomeric Smiles
C[C@H]1C23C[C@](O1)([C@]4([C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)O)C(=O)OC
Canonical Smiles
CC1C23CC(O1)(C4(C5(C2N(CC5)CC=C3)C6=CC=CC=C6N4)O)C(=O)OC
Herb Alias Names
20-Epimelobaline11034-66-5Aspidospermidine-3-carboxylic acid, 6,7-didehydro-3,20-epoxy-2-hydroxy-, methyl ester, (2-beta,3-alpha,5-alpha,12-beta,19-alpha,20S)-QLD37A79WKUNII-QLD37A79WK
Molecular Weight
368.170
Molecular Weight
368.4 g/mol
Molecular Formula
C21H24N2O4
Molecular Formula
C21H24N2O4
Molecular Formula
C21H24N2O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.804
Quantitative Estimate Of Drug Likeness（Qed）
0.571