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
- 30700
- Core Entity Id
- 37304
- Source Entity Count
- 1
- Preferred Name
- Propenyl propyl disulfide
- Name En
- Pubchem Id
- 529904
- Smiles Canonical
- CCCSSC=CC
- Molecular Formula
- C6H12S2
- Molecular Weight
- 148.2960
- Inchikey
- AAPBYIVJOWCMGH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3
- Isomeric Smiles
- CCCSSC=CC
- Cas Id
- Ob Score
- Mol Logp
- 3.3114
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Propenyl Propyl Disulfide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Propenyl propyl disulfide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Propenyl propyl disulfide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Propenyl propyl disulfide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
propenyl propyl disulfide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(PROPYLDISULFANYL)PROP-1-ENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(PROPYLDISULFANYL)PROP-1-ENE
Role
alias
Source
HERB_v2
Preferred
No
Name
5905-46-4
Role
alias
Source
HERB_v2
Preferred
No
Name
5905-46-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50863647
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50863647
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00046137
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00046137
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1395808
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1395808
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(PROPYLDISULFANYL)PROP-1-ENE5905-46-4DTXSID50863647NS00046137SCHEMBL1395808
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040835
Npass
NPC189891
Tcmid
17913
Sym Map
SMIT26255
Pub Chem
5299045352908
Tcmbank
TCMBANKIN035628
Etcm Ingredient
Propenyl propyl disulfide
Itcmdb Generated
ITX-INGREDIENT-165F0AC363A9ITX-INGREDIENT-B2F679AF653C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3
Mol Wt
148.296
Smiles
CCCSSC=CC
Mol Log P
3.311400000000002
Version
v2
In Ch Ikey
AAPBYIVJOWCMGH-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.443
Num Hacceptors
2
Isomeric Smiles
CCCSSC=CC
Canonical Smiles
CCCSSC=CC
Herb Alias Names
5905-46-4SCHEMBL1395808DTXSID508636471-(PROPYLDISULFANYL)PROP-1-ENENS00046137
Molecular Weight
148.040
Molecular Weight
148.3 g/mol
Molecular Formula
C6H12S2
Molecular Formula
C6H12S2
Molecular Formula
C6H12S2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.443