Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36333
- Core Entity Id
- 43579
- Source Entity Count
- 1
- Preferred Name
- Vellosine
- Name En
- Pubchem Id
- 494041
- Smiles Canonical
- COC1=CC=CC2=C1N(C34C25CCN6C5C(CCC6)(CC3)CC4C(=O)OC)C=O
- Molecular Formula
- C23H28N2O4
- Molecular Weight
- 396.4870
- Inchikey
- NJLKGEGVAFDBDJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H28N2O4/c1-28-17-6-3-5-15-18(17)25(14-26)23-9-8-21(13-16(23)19(27)29-2)7-4-11-24-12-10-22(15,23)20(21)24/h3,5-6,14,16,20H,4,7-13H2,1-2H3
- Isomeric Smiles
- COC1=CC=CC2=C1N(C34C25CCN6C5C(CCC6)(CC3)CC4C(=O)OC)C=O
- Cas Id
- Ob Score
- Mol Logp
- 2.4894
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vellosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vellosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vellosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
21-Isorefractine
Role
alias
Source
HERB_v2
Preferred
No
Name
21-Isorefractine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2517-52-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2517-52-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 1-formyl-17-methoxyaspidofractinine-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 1-formyl-17-methoxyaspidofractinine-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
NCIOpen2_008824
Role
alias
Source
HERB_v2
Preferred
No
Name
NCIOpen2_008824
Role
alias
Source
itcmdb_public
Preferred
No
Name
NJLKGEGVAFDBDJ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
NJLKGEGVAFDBDJ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 78734
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 78734
Role
alias
Source
HERB_v2
Preferred
No
Name
Refractin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Refractin
Role
alias
Source
HERB_v2
Preferred
No
Name
Refractine
Role
alias
Source
HERB_v2
Preferred
No
Name
Refractine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
21-Isorefractine2517-52-4Methyl 1-formyl-17-methoxyaspidofractinine-3-carboxylateNCIOpen2_008824NJLKGEGVAFDBDJ-UHFFFAOYSA-NNSC 78734RefractinRefractine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047784
Npass
NPC141151
Tcmid
22353
Pub Chem
494041
Tcmbank
TCMBANKIN040215
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H28N2O4/c1-28-17-6-3-5-15-18(17)25(14-26)23-9-8-21(13-16(23)19(27)29-2)7-4-11-24-12-10-22(15,23)20(21)24/h3,5-6,14,16,20H,4,7-13H2,1-2H3
Mol Wt
396.4870000000002
Smiles
COC1=CC=CC2=C1N(C34C25CCN6C5C(CCC6)(CC3)CC4C(=O)OC)C=O
Mol Log P
2.489400000000001
In Ch Ikey
NJLKGEGVAFDBDJ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/22369.mol2
Reference
660
Num Hdonors
0
Drug Likeness
0.58
Num Hacceptors
5
Isomeric Smiles
COC1=CC=CC2=C1N(C34C25CCN6C5C(CCC6)(CC3)CC4C(=O)OC)C=O
Canonical Smiles
COC1=CC=CC2=C1N(C34C25CCN6C5C(CCC6)(CC3)CC4C(=O)OC)C=O
Herb Alias Names
RefractinRefractineNSC 787342517-52-4Methyl 1-formyl-17-methoxyaspidofractinine-3-carboxylateNSC7873421-IsorefractineNCIOpen2_008824NJLKGEGVAFDBDJ-UHFFFAOYSA-N
Molecular Weight
396.5 g/mol
Molecular Formula
C23H28N2O4
Molecular Formula
C23H28N2O4
Num Rotatable Bonds
3