Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30690
- Core Entity Id
- 37293
- Source Entity Count
- 1
- Preferred Name
- 1-propanethiol
- Name En
- Pubchem Id
- 7848
- Smiles Canonical
- CCCS
- Molecular Formula
- C3H8S
- Molecular Weight
- 76.1640
- Inchikey
- SUVIGLJNEAMWEG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
- Isomeric Smiles
- CCCS
- Cas Id
- Ob Score
- Mol Logp
- 1.3262
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4470
- Polar Surface Area
- 38.7900
- Molecular Volume
- 73.0500
- Alogp
- 1.4850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-propanethiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-propanethiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-propanethiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Propane-1-thiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Propane-1-thiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Propane-1-thiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Propane-1-thiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
白饭豆;豌豆;洋葱;西红柿;马铃薯;大头蒜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI FAN DOU;WAN DOU;YANG CONG;FAN QIE;MA LING SHU;DA TOU SUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kidney Bean ;Garden Pea;Common Onion;Tomato ;Potato;Wild Leek
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Mercaptopropane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Mercaptopropane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Propanethiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Propanethiol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Propylmercaptan
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Propylmercaptan
Role
alias
Source
itcmdb_public
Preferred
No
Name
107-03-9
Role
alias
Source
HERB_v2
Preferred
No
Name
107-03-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
PROPYL MERCAPTAN
Role
alias
Source
itcmdb_public
Preferred
No
Name
PROPYL MERCAPTAN
Role
alias
Source
HERB_v2
Preferred
No
Name
Propane-1-thiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Propane-1-thiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propanethiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanethiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Propyl mercaptan
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Propylmercaptan
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Propylthiol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Propylthiol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Propane-1-thiol白饭豆;豌豆;洋葱;西红柿;马铃薯;大头蒜BAI FAN DOU;WAN DOU;YANG CONG;FAN QIE;MA LING SHU;DA TOU SUANKidney Bean ;Garden Pea;Common Onion;Tomato ;Potato;Wild Leek1-Mercaptopropane1-Propylmercaptan107-03-9PROPYL MERCAPTANPropanethioln-Propyl mercaptann-Propylmercaptann-Propylthiol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002995HBIN040822
Npass
NPC299704NPC49871
Tcmid
1789934669
Pub Chem
7848
Tcmbank
TCMBANKIN051473TCMBANKIN061223
Etcm Ingredient
Propane-1-thiol
Itcmdb Generated
ITX-INGREDIENT-39C0F6B0DD18ITX-INGREDIENT-D17B9DC1B7D8
Attributes
Merged source attributes and domain-specific metadata.
Ic
1
Jx
1.91341
Jy
1.95916
Bic
0.63092
Cic
1
Phi
3.64312
Sic
0.5
Log D
1.485
Sc 0
4
Sc 1
3
Sc 2
2
Alog P
1.485
Chi 0
3.41421
Chi 1
1.91421
Chi 2
1
In Ch I
InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
Mol Wt
76.16399999999999
Pmi X
1.35502
Energy
0.01
Sc 3 C
0
Sc 3 P
1
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])S[H]CCCS
Zagreb
10
Chi 3 C
0
Chi 3 P
0.5
Chi V 0
3.75585
Chi V 1
2.15579
Chi V 2
1.17082
Kappa 1
4
Kappa 2
3
Kappa 3
4
Mol Log P
1.3262
Sc 3 Ch
0
Alog P Mr
23.66
Chi 3 Ch
0
Dipole X
0
Dipole Y
-1e-05
Dipole Z
0
Iac Mean
1.18872
In Ch Ikey
SUVIGLJNEAMWEG-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
白饭豆;豌豆;洋葱;西红柿;马铃薯;大头蒜
Admet Bbb
0.305
Chi V 3 C
0
Chi V 3 P
0.67082
Es Sum D O
0
Es Sum T N
0
E Adj Equ
8.91968
E Adj Mag
8
Hba Count
0
Hbd Count
0
Iac Total
14.2647
Jurs Rasa
1
Jurs Rncg
0.59533
Jurs Rncs
46.7304
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
211.817
Jurs Tasa
211.817
Jurs Tpsa
0
Num Atoms
4
Num Bonds
3
Num Rings
0
Shadow Xy
23.7267
Shadow Xz
21.5969
Shadow Yz
11.7217
Shadow Nu
2.11804
Tcm Name2
BAI FAN DOU;WAN DOU;YANG CONG;FAN QIE;MA LING SHU;DA TOU SUAN
V Adj Equ
15.2709
V Adj Mag
15.5098
Mol2 Path
/TCM_database/2003_3d_all/7042.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
4.34999
Kappa 2 Am
3.35
Kappa 3 Am
4.09073
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
2.104
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-211.817
Jurs Dpsa 3
20.3457
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.3011
Jurs Fnsa 3
-0.09606
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
211.817
Jurs Pnsa 2
-63.7772
Jurs Pnsa 3
-20.3457
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
44.8665
Jurs Wnsa 2
-13.5091
Jurs Wnsa 3
-4.30957
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Kidney Bean ;Garden Pea;Common Onion;Tomato ;Potato;Wild Leek
Admet Psa 2 D
0
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.197
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
1
Admet Alog P98
1.485
Admet Ext Ppb
-4.88342
Drug Likeness
0.447
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
0
Organic Count
4
Rad Of Gyration
1.29802
Shadow Xyfrac
0.6845
Shadow Xzfrac
0.78677
Shadow Yzfrac
0.71624
Strain Energy
0.04
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
76.0347
Molecular Sasa
242.907
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.62497
Shadow Ylength
4.54593
Shadow Zlength
3.6
Admet Bbb Level
1
Isomeric Smiles
CCCS
Molecular Savol
218.677
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.57044
Admet Solubility
-1.097
Canonical Smiles
CCCS
Herb Alias Names
Propane-1-thiolPropanethiol107-03-9PROPYL MERCAPTANn-Propylmercaptann-Propyl mercaptann-Propylthiol1-Mercaptopropane1-Propylmercaptan
Minimized Energy
-0.03
Molecular Weight
76.030
Molecular Volume
73.05
Molecular Weight
76.16 g/mol76.1606
Num Macro Chains
0
Molecular Formula
C3H8S
Molecular Formula
C3H8S
Molecular Formula
C3H8S
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
4
Num Explicit Bonds
3
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
84.6087
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.227
Admet Ext Hepatotoxic
-2.94039
Admet Unknown Alog P98
0
Molecular Surface Area
104.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
38.79
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.348
Admet Ext Ppb Applicability#Md
7.95703
Fda Maximum Daily Dose (Fdamdd)
0.030
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.8247
Admet Ext Ppb Applicability#Mdpvalue
0.999991
Molecular Fractional Polar Surface Area
0.369
Admet Ext Hepatotoxic Applicability#Md
6.72622
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.03049
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.998743
Quantitative Estimate Of Drug Likeness（Qed）
0.447