Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 6Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11058
- Core Entity Id
- 15456
- Source Entity Count
- 1
- Preferred Name
- Apds
- Name En
- Pubchem Id
- 16591
- Smiles Canonical
- CCCSSCC=C
- Molecular Formula
- C6H12S2
- Molecular Weight
- 148.2960
- Inchikey
- FCSSPCOFDUKHPV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3
- Isomeric Smiles
- CCCSSCC=C
- Cas Id
- 2179-59-1
- Ob Score
- 58.4830
- Mol Logp
- 2.9638
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
APDS
Role
preferred
Source
TCMBank
Preferred
Yes
Name
APDS
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Apds
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Apds
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Apds
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-(prop-2-enyldisulfanyl)propane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(prop-2-enyldisulfanyl)propane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Allyl-2-propyldisulfane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Allyl-2-propyldisulfane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenyl propyl disulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenyl propyl disulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
2179-59-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2179-59-1
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5-Dithia-1-octene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-Dithia-1-octene
Role
alias
Source
HERB_v2
Preferred
No
Name
ALLYL PROPYL DISULFIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALLYL PROPYL DISULFIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Allyl propyl disulphide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allyl propyl disulphide
Role
alias
Source
HERB_v2
Preferred
No
Name
Disulfide, 2-propenyl propyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Disulfide, 2-propenyl propyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Disulfide, allyl propyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Disulfide, allyl propyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Propyl allyl disulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propyl allyl disulfide
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(prop-2-enyldisulfanyl)propane1-Allyl-2-propyldisulfane2-Propenyl propyl disulfide2179-59-14,5-Dithia-1-octeneALLYL PROPYL DISULFIDEAllyl propyl disulphideDisulfide, 2-propenyl propylDisulfide, allyl propylPropyl allyl disulfide
Cross References
Trusted external identifiers retained for this final record.
Cas
2179-59-1
Herb
HBIN015264HBIN016397
Npass
NPC142438
Tcmid
954
Tcmsp
MOL007648
Sym Map
SMIT09041SMIT14251
Pub Chem
16591
Tcmbank
TCMBANKIN061225
Etcm Ingredient
APDS
Itcmdb Generated
ITX-INGREDIENT-76CA31710F55
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/h3H,1,4-6H2,2H3
Mol Wt
148.296
Cas Id
2179-59-1
Smiles
CCCSSCC=C
Mol Log P
2.963800000000002
Version
v1,v2
In Ch Ikey
FCSSPCOFDUKHPV-UHFFFAOYSA-N
Ob Score
58.48358.48304858.48304814
Suppress
0
Num Hdonors
0
Drug Likeness
0.334
Num Hacceptors
2
Isomeric Smiles
CCCSSCC=C
Molecule Weight
148.32
Canonical Smiles
CCCSSCC=C
Herb Alias Names
ALLYL PROPYL DISULFIDE2179-59-11-Allyl-2-propyldisulfane4,5-Dithia-1-octeneDisulfide, 2-propenyl propyl2-Propenyl propyl disulfideAllyl propyl disulphideDisulfide, allyl propyl1-(prop-2-enyldisulfanyl)propanePropyl allyl disulfide
Molecular Weight
148.040
Molecular Weight
148.29
Molecular Formula
C6H12S2
Molecular Formula
C6H12S2
Molecular Formula
C6H12S2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.334