Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36467
- Core Entity Id
- 43727
- Source Entity Count
- 1
- Preferred Name
- Vincorine
- Name En
- Pubchem Id
- 101967169
- Smiles Canonical
- CC=C1CN2CCC34C2(CCC1C3C(=O)OC)N(C5=C4C=C(C=C5)OC)C
- Molecular Formula
- C22H28N2O3
- Molecular Weight
- 368.4770
- Inchikey
- LEWDAIUYDSBFND-FEPZMWHTSA-N
- Inchi
- InChI=1S/C22H28N2O3/c1-5-14-13-24-11-10-21-17-12-15(26-3)6-7-18(17)23(2)22(21,24)9-8-16(14)19(21)20(25)27-4/h5-7,12,16,19H,8-11,13H2,1-4H3/b14-5-/t16-,19-,21-,22-/m0/s1
- Isomeric Smiles
- C/C=C\1/CN2CC[C@@]34[C@@]2(CC[C@@H]1[C@H]3C(=O)OC)N(C5=C4C=C(C=C5)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 2.9439
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vincorine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vincorine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vincorine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vincorine
Role
preferred
Source
itcmdb_public
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
NS00093809
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00093809
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大叶糖胶树DA YE TANG JIAO SHUDeviltree AlstoniaNS00093809
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047948
Npass
NPC254590
Tcmid
22479
Pub Chem
10196716942636514
Tcmbank
TCMBANKIN040936
Etcm Ingredient
Vincorine
Itcmdb Generated
ITX-INGREDIENT-E5999E6967CC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28N2O3/c1-5-14-13-24-11-10-21-17-12-15(26-3)6-7-18(17)23(2)22(21,24)9-8-16(14)19(21)20(25)27-4/h5-7,12,16,19H,8-11,13H2,1-4H3/b14-5-/t16-,19-,21-,22-/m0/s1
Mol Wt
368.4770000000001
Mol Log P
2.943900000000001
In Ch Ikey
LEWDAIUYDSBFND-FEPZMWHTSA-N
Tcm Name
大叶糖胶树
Tcm Name2
DA YE TANG JIAO SHU
Mol2 Path
/TCM_database/2007_3d_all/22495.mol2
Reference
1521, 3020
Num Hdonors
0
Tcm Name En
Deviltree Alstonia
Drug Likeness
0.593
Num Hacceptors
5
Isomeric Smiles
C/C=C\1/CN2CC[C@@]34[C@@]2(CC[C@@H]1[C@H]3C(=O)OC)N(C5=C4C=C(C=C5)OC)C
Canonical Smiles
CC=C1CN2CCC34C2(CCC1C3C(=O)OC)N(C5=C4C=C(C=C5)OC)C
Herb Alias Names
NS00093809
Molecular Weight
368.210
Molecular Weight
368.5 g/mol
Molecular Formula
C22H28N2O3
Molecular Formula
C22H28N2O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.899
Quantitative Estimate Of Drug Likeness（Qed）
0.593