Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36552
- Core Entity Id
- 43822
- Source Entity Count
- 1
- Preferred Name
- Vitamin u
- Name En
- Pubchem Id
- 16217806
- Smiles Canonical
- C[S+](C)CCC(C(=O)O)N.[Cl-]
- Molecular Formula
- C6H14ClNO2S
- Molecular Weight
- 199.7030
- Inchikey
- MYGVPKMVGSXPCQ-JEDNCBNOSA-N
- Inchi
- InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
- Isomeric Smiles
- C[S+](C)CC[C@@H](C(=O)O)N.[Cl-]
- Cas Id
- Ob Score
- Mol Logp
- -3.3297
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vitamin U
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vitamin u
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vitamin u
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
vitamin u
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1115-84-0
Role
alias
Source
HERB_v2
Preferred
No
Name
1115-84-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ardesyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ardesyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Cabagin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cabagin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cabagin U
Role
alias
Source
HERB_v2
Preferred
No
Name
Cabagin U
Role
alias
Source
itcmdb_public
Preferred
No
Name
Merastom
Role
alias
Source
itcmdb_public
Preferred
No
Name
Merastom
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylmethionine sulfonium chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylmethionine sulfonium chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
U-Vit
Role
alias
Source
HERB_v2
Preferred
No
Name
U-Vit
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vitas U
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vitas U
Role
alias
Source
HERB_v2
Preferred
No
Name
Yucron
Role
alias
Source
HERB_v2
Preferred
No
Name
Yucron
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1115-84-0ArdesylCabaginCabagin UMerastomMethylmethionine sulfonium chlorideU-VitVitas UYucron
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048076
Npass
NPC143741
Tcmid
22548
Tcm Id
15024265
Pub Chem
16217806
Tcmbank
TCMBANKIN021142
Etcm Ingredient
Vitamin U
Itcmdb Generated
ITX-INGREDIENT-21F1586299D3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
Mol Wt
199.703
Smiles
C[S+](C)CCC(C(=O)O)N.[Cl-]
Mol Log P
-3.329699999999998
In Ch Ikey
MYGVPKMVGSXPCQ-JEDNCBNOSA-N
Num Hdonors
2
Drug Likeness
0.466
Num Hacceptors
2
Isomeric Smiles
C[S+](C)CC[C@@H](C(=O)O)N.[Cl-]
Canonical Smiles
C[S+](C)CCC(C(=O)O)N.[Cl-]
Herb Alias Names
1115-84-0Methylmethionine sulfonium chlorideArdesylMerastomCabaginYucronCabagin UU-VitVitas U
Molecular Weight
164.070
Molecular Weight
199.7 g/mol
Molecular Formula
C6H14NO2S+
Molecular Formula
C6H14ClNO2S
Molecular Formula
C6H14ClNO2S
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.559