Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 12Ingredient: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29241
- Core Entity Id
- 35688
- Source Entity Count
- 1
- Preferred Name
- Pcr
- Name En
- Pubchem Id
- 2879
- Smiles Canonical
- CC1=CC=C(C=C1)O
- Molecular Formula
- C7H8O
- Molecular Weight
- 108.1400
- Inchikey
- IWDCLRJOBJJRNH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
- Isomeric Smiles
- CC1=CC=C(C=C1)O
- Cas Id
- 72269-62-6
- Ob Score
- 51.9860
- Mol Logp
- 1.7006
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5360
- Polar Surface Area
- 20.2300
- Molecular Volume
- 91.5800
- Alogp
- 2.0740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pcr
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pcr
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pcr
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
106-44-5
Role
alias
Source
HERB_v2
Preferred
No
Name
106-44-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Cresol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Cresol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxytoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxytoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
P-CRESOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
P-CRESOL
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxytoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Hydroxytoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Methylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Methylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Tolyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Tolyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
para-Cresol
Role
alias
Source
HERB_v2
Preferred
No
Name
para-Cresol
Role
alias
Source
itcmdb_public
Preferred
No
Name
P-Cresol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
p-cresol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
荠菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Capsella bursapastoris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
glucosinalbin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白芥子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sinapis alba
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BAI JIE ZI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
当归;茵陈蒿;川续断;独活;红桧;茴芹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DANG GUI;YIN CHEN HAO;CHUAN XU DUAN;DU HUO;HUI QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Angelica;Capillary Wormwood;HimaIayan TeaseI ;Doubleteeth Pubescent Angelica;Formosan False Cypress;Anise
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
106-44-54-Cresol4-Hydroxytoluene4-methylphenolP-CRESOLPhenol, 4-methyl-p-Hydroxytoluenep-Methylphenolp-Tolyl alcoholpara-Cresol荠菜Capsella bursapastoris4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinalglucosinalbin白芥子Sinapis albaBAI JIE ZI9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal当归;茵陈蒿;川续断;独活;红桧;茴芹DANG GUI;YIN CHEN HAO;CHUAN XU DUAN;DU HUO;HUI QINChinese Angelica;Capillary Wormwood;HimaIayan TeaseI ;Doubleteeth Pubescent Angelica;Formosan False Cypress;Anise
Cross References
Trusted external identifiers retained for this final record.
Cas
72269-62-6
Herb
HBIN039000HBIN010715HBIN034596HBIN039001
Npass
NPC124436
Tcmid
242783293942314233
Tcmsp
MOL002830
Sym Map
SMIT05005SMIT14795SMIT14796SMIT18573
Tcm Id
2004
Pub Chem
2879
Tcmbank
TCMBANKIN017898TCMBANKIN028800TCMBANKIN051830TCMBANKIN059912
Itcmdb Generated
ITX-INGREDIENT-C9A34FAFFACBITX-INGREDIENT-2729495D4396ITX-INGREDIENT-326B5694FC81
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.5
Jx
2.99385
Jy
3.04504
Bic
0.43359
Cic
1.5
Phi
1.30835
Sic
0.5
Log D
2.073
Sc 0
8
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
2.074
Chi 0
5.98312
Chi 1
3.78769
Chi 2
3.36504
In Ch I
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
Mol Wt
108.14
Pmi X
11.7224
Cas Id
72269-62-6
Energy
13.46
Sc 3 C
2
Sc 3 P
10
Smiles
c1(O[H])c([H])c([H])c(C([H])([H])[H])c([H])c1[H]
Zagreb
36
37 Flag
37
Chi 3 C
0.57735
Chi 3 P
2.30453
Chi V 0
4.75661
Chi V 1
2.54497
Chi V 2
1.83554
C Count
7
Kappa 1
6.125
Kappa 2
2.51999
Kappa 3
1.79999
Mol Log P
1.70062
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
32.793
Chi 3 Ch
0
Dipole X
0.09181
Dipole Y
-0.00999
Dipole Z
-1e-05
Iac Mean
1.27178
In Ch Ikey
IWDCLRJOBJJRNH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
51.98651.98643064
Suppress
0
Tcm Name
荠菜
Admet Bbb
0.158
Chi V 3 C
0.2412
Chi V 3 P
1.03397
Es Sum D O
0
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
0
Hbd Count
1
Iac Total
20.3485
Jurs Rasa
0.79411
Jurs Rncg
0.57409
Jurs Rncs
30.0178
Jurs Rpcg
1
Jurs Rpcs
7.48731
Jurs Rpsa
0.20588
Jurs Sasa
253.962
Jurs Tasa
201.674
Jurs Tpsa
52.2873
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
33.939
Shadow Xz
24.0815
Shadow Yz
14.9634
Shadow Nu
2.62003
Tcm Name2
Sinapis alba
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/荠菜/structure/p-cresol.mol2
Reference
2, 660, 1379
Chi V 3 Ch
0
Dipole Mag
0.09235
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
8.756
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.31927
Kappa 2 Am
1.96771
Kappa 3 Am
1.33091
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.092
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.498
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
1.985
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-238.987
Jurs Dpsa 3
27.7066
Jurs Fnsa 1
0.97051
Jurs Fnsa 2
-0.6101
Jurs Fnsa 3
-0.107
Jurs Fpsa 1
0.02948
Jurs Fpsa 2
0.0021
Jurs Fpsa 3
0.0021
Jurs Pnsa 1
246.474
Jurs Pnsa 2
-154.941
Jurs Pnsa 3
-27.1726
Jurs Ppsa 1
7.48731
Jurs Ppsa 3
0.53398
Jurs Wnsa 1
62.5951
Jurs Wnsa 2
-39.349
Jurs Wnsa 3
-6.9008
Jurs Wpsa 1
1.90149
Jurs Wpsa 3
0.13561
Num Pi Bonds
0
Tcm Name En
Capsella bursapastoris
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)
Admet Psa 2 D
20.815
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
1
Num H Donors
1
Admet Alog P98
2.074
Admet Ext Ppb
-2.33451
Drug Likeness
0.536
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
6
Organic Count
8
Rad Of Gyration
1.32126
Shadow Xyfrac
0.65407
Shadow Xzfrac
0.79506
Shadow Yzfrac
0.75555
Strain Energy
14.02
Es Count Ss Ch2
0
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
108.058
Molecular Sasa
276.782
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.90829
Shadow Ylength
5.82475
Shadow Zlength
3.40006
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=CC=C(C=C1)O
Molecular Savol
243.434
Molecule Weight
108.15
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.77645
Admet Solubility
-1.864
Canonical Smiles
CC1=CC=C(C=C1)O
Herb Alias Names
4-methylphenolP-CRESOL106-44-54-Cresol4-HydroxytoluenePhenol, 4-methyl-p-Methylphenolpara-Cresolp-Hydroxytoluenep-Tolyl alcohol
Minimized Energy
-0.56
Molecular Volume
91.58
Molecular Weight
108.138
Molecule Formula
C7H8O
Num Macro Chains
0
Molecular Formula
C7H8O
Molecular Formula
C7H8O
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.41
Admet Ext Hepatotoxic
-3.60499
Admet Unknown Alog P98
0
Molecular Surface Area
124.59
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.188
Admet Ext Ppb Applicability#Md
7.47923
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0971
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.162
Admet Ext Hepatotoxic Applicability#Md
7.35663
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002388
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.982215