Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 6Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14186
- Core Entity Id
- 18935
- Source Entity Count
- 1
- Preferred Name
- Chavicol
- Name En
- Pubchem Id
- 68148
- Smiles Canonical
- C=CCC1=CC=C(C=C1)O
- Molecular Formula
- C9H10O
- Molecular Weight
- 134.1780
- Inchikey
- RGIBXDHONMXTLI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2
- Isomeric Smiles
- C=CCC1=CC=C(C=C1)O
- Cas Id
- 501-92-8
- Ob Score
- 44.1906
- Mol Logp
- 2.1207
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6140
- Polar Surface Area
- 20.2300
- Molecular Volume
- 111.1300
- Alogp
- 2.5950
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chavicol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chavicol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chavicol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chavicol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chavicol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
蒟酱叶; 丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU JIANG YE; DING XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Betel Pepper Leaf; Clove Tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Eugenia caryopyhllata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.gamma.-(p-Hydroxyphenyl)-.alpha.-propylene
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-Hydroxyphenyl)-1-propene
Role
alias
Source
TCMBank
Preferred
No
Name
3-(p-Hydroxyphenyl)-1-propene
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2-propenyl)-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(Prop-2-enyl)-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(prop-2-en-1-yl)phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(prop-2-en-1-yl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(prop-2-en-1-yl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Allylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Allylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Allylphenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-prop-2-enylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-prop-2-enylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
501-92-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
501-92-8
Role
alias
Source
TCMBank
Preferred
No
Name
501-92-8
Role
alias
Source
HERB_v2
Preferred
No
Name
501A928
Role
alias
Source
TCMBank
Preferred
No
Name
AB0197728
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L294Y
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7A4U
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006278514
Role
alias
Source
TCMBank
Preferred
No
Name
AN-21426
Role
alias
Source
TCMBank
Preferred
No
Name
BBL018739
Role
alias
Source
TCMBank
Preferred
No
Name
C16930
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3208
Role
alias
Source
TCMBank
Preferred
No
Name
CHAVICOL
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:50158
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL108862
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-24615
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4J2234
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60198210
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-929-2
Role
alias
Source
TCMBank
Preferred
No
Name
I14-56356
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2
Role
alias
Source
TCMBank
Preferred
No
Name
KB-239888
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000009EP
Role
alias
Source
TCMBank
Preferred
No
Name
LS-167638
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-8960123940
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD01940501
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-006-111-494
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-290195
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 4-(2-propenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 4-(2-propenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4-(2-propenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 4-(2-propenyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, p-allyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, p-allyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, p-allyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, p-allyl- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol,4-(2-propen-1-yl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Q5ER4K6969
Role
alias
Source
TCMBank
Preferred
No
Name
RGIBXDHONMXTLI-UHFFFAOYSA-
Role
alias
Source
TCMBank
Preferred
No
Name
RGIBXDHONMXTLI-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SC-22043
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL30870
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-Q5ER4K6969
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-T5721BH5Z4 component RGIBXDHONMXTLI-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
W-4067
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1565456
Role
alias
Source
TCMBank
Preferred
No
Name
alpha -propylene
Role
alias
Source
TCMBank
Preferred
No
Name
laquo gammaRaquo -(p-hydroxyphenyl)-alpha -propylene
Role
alias
Source
TCMBank
Preferred
No
Name
p-Allylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Allylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Allylphenol
Role
alias
Source
TCMBank
Preferred
No
Name
p-Chavicol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Chavicol
Role
alias
Source
TCMBank
Preferred
No
Name
p-Chavicol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxyallylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Hydroxyallylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
p-Hydroxyallylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxyallylpropene
Role
alias
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
丁香蒟酱叶; 丁香JU JIANG YE; DING XIANGBetel Pepper Leaf; Clove TreeEugenia caryopyhllata.gamma.-(p-Hydroxyphenyl)-.alpha.-propylene3-(4-Hydroxyphenyl)-1-propene3-(p-Hydroxyphenyl)-1-propene4-(2-propenyl)-phenol4-(Prop-2-enyl)-phenol4-(prop-2-en-1-yl)phenol4-Allylphenol4-prop-2-enylphenol501-92-8501A928AB0197728AC1L294YAC1Q7A4UAKOS006278514AN-21426BBL018739C16930CCRIS 3208CHEBI:50158CHEMBL108862CJ-24615CTK4J2234DTXSID60198210EINECS 207-929-2I14-56356InChI=1/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2KB-239888KS-000009EPLS-167638MCULE-8960123940MFCD01940501MolPort-006-111-494NSC-290195Phenol, 4-(2-propenyl)-Phenol, 4-(2-propenyl)- (9CI)Phenol, p-allyl-Phenol, p-allyl- (8CI)Phenol,4-(2-propen-1-yl)-Q5ER4K6969RGIBXDHONMXTLI-UHFFFAOYSA-RGIBXDHONMXTLI-UHFFFAOYSA-NSC-22043SCHEMBL30870UNII-Q5ER4K6969UNII-T5721BH5Z4 component RGIBXDHONMXTLI-UHFFFAOYSA-NW-4067ZINC1565456alpha -propylenelaquo gammaRaquo -(p-hydroxyphenyl)-alpha -propylenep-Allylphenolp-Chavicolp-Hydroxyallylbenzenep-Hydroxyallylpropene17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
501-92-8
Hit
C0613
Herb
HBIN020247
Npass
NPC175313
Tcmid
34883525840299
Tcmsp
MOL002839
Sym Map
SMIT00170
Tcm Id
160181601916626166275787
Pub Chem
68148
Tcmbank
TCMBANKIN021716TCMBANKIN054033TCMBANKIN058041
Etcm Ingredient
Chavicol
Itcmdb Generated
ITX-INGREDIENT-2963922BB123ITX-INGREDIENT-755293B85067ITX-INGREDIENT-85112B3073BD
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52192
Jx
2.75528
Jy
2.79183
Bic
0.66238
Cic
0.8
Phi
2.23654
Sic
0.75917
Log D
2.594
Sc 0
10
Sc 1
10
Sc 2
12
Type
Other ingredients
Alog P
2.595
Chi 0
7.39734
Chi 1
4.82569
Chi 2
3.91457
In Ch I
InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2
Mol Wt
134.178
Pmi X
14.479514.4796
Cas Id
501-92-8
Energy
13.1
Sc 3 C
2
Sc 3 P
13
Smiles
C=CCC1=CC=C(C=C1)OO([H])c(c([H])c([H])c1C([H])([H])C([H])=C([H])[H])c([H])c1[H]c1([H])c([H])c(O[H])c([H])c([H])c1C([H])([H])C([H])=C([H])[H]
Zagreb
44
37 Flag
37
Chi 3 C
0.49279
Chi 3 P
2.83235
Chi V 0
5.74817
Chi V 1
3.21502
Chi V 2
2.15924
C Count
9
Kappa 1
8.1
Kappa 2
4
Kappa 3
2.65088
Mol Log P
2.1207
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
42.039
Chi 3 Ch
0
Dipole X
-0.585990.80796
Dipole Y
-0.2103-0.59468
Dipole Z
-8e-050
Iac Mean
1.23449
In Ch Ikey
RGIBXDHONMXTLI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
44.1906144.1906103544.191
Suppress
0
Tcm Name
丁香蒟酱叶; 丁香
Admet Bbb
0.319
Chi V 3 C
0.19238
Chi V 3 P
1.31638
Es Sum D O
0
Es Sum T N
0
E Adj Equ
79.504
E Adj Mag
110.039
Hba Count
0
Hbd Count
1
Iac Total
24.69
Jurs Rasa
0.826690.82781
Jurs Rncg
0.4622
Jurs Rncs
23.8704
Jurs Rpcg
1
Jurs Rpcs
7.48731
Jurs Rpsa
0.172180.1733
Jurs Sasa
298.001299.933
Jurs Tasa
246.357248.289
Jurs Tpsa
51.6444
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
42.844442.845
Shadow Xz
30.134730.1348
Shadow Yz
15.975115.9754
Shadow Nu
3.209573.20958
Tcm Name2
JU JIANG YE; DING XIANG
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/17.温里药(11-13)/丁香/structure/3D/Chavicol.mol2/TCM_database/2003_3d_all/1332.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.834870.83488
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
8.899
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.0321
Kappa 2 Am
3.18047
Kappa 3 Am
1.99517
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
7.13
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.486
Es Sum Aas N
0
Es Sum D Ch2
3.615
Es Sum Dds N
0
Es Sum Ds Ch
1.839
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-283.027-284.959
Jurs Dpsa 3
33.454633.4794
Jurs Fnsa 1
0.974870.97503
Jurs Fnsa 2
-0.76119-0.76131
Jurs Fnsa 3
-0.10976-0.11056
Jurs Fpsa 1
0.024960.02512
Jurs Fpsa 2
0.001780.00179
Jurs Fpsa 3
0.001780.00179
Jurs Pnsa 1
290.514292.446
Jurs Pnsa 2
-226.833-228.342
Jurs Pnsa 3
-32.9207-32.9454
Jurs Ppsa 1
7.48731
Jurs Ppsa 3
0.53398
Jurs Wnsa 1
86.573587.7143
Jurs Wnsa 2
-67.5966-68.4874
Jurs Wnsa 3
-9.81778-9.87401
Jurs Wpsa 1
2.231222.24569
Jurs Wpsa 3
0.159120.16016
Num Pi Bonds
0
Tcm Name En
Betel Pepper Leaf; Clove TreeEugenia caryopyhllata
Level1 Name
17.温里药(11-13)
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
0.861
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
2.595
Admet Ext Ppb
-5.90926
Drug Likeness
0.614
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
0
Es Count S Ch3
0
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
10
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.77681.77682
Shadow Xyfrac
0.64692
Shadow Xzfrac
0.81212
Shadow Yzfrac
0.77419
Strain Energy
14.14
Es Count Ss Ch2
1
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
134.073
Molecular Sasa
318.913
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9131
Shadow Ylength
6.06876.06878
Shadow Zlength
3.400153.40016
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
C=CCC1=CC=C(C=C1)O
Molecular Savol
281.163
Molecule Weight
134.19
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.07344
Admet Solubility
-2.271
Canonical Smiles
C=CCC1=CC=C(C=C1)O
Herb Alias Names
4-Allylphenol501-92-8p-Allylphenolp-Hydroxyallylbenzene4-prop-2-enylphenolPhenol, 4-(2-propenyl)-Phenol, p-allyl-4-(prop-2-en-1-yl)phenolp-Chavicol
Minimized Energy
-1.04
Molecular Weight
134.070
Molecular Volume
111.13112.5
Molecular Weight
134.175134.18
Molecule Formula
C9H10O
Num Macro Chains
0
Molecular Formula
C9H10O
Molecular Formula
C9H10O
Molecular Formula
C9H10O
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.257
Admet Ext Hepatotoxic
-5.06149
Admet Unknown Alog P98
0
Molecular Surface Area
153.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
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
0.163
Admet Ext Ppb Applicability#Md
8.32509
Fda Maximum Daily Dose (Fdamdd)
0.096
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.9211
Admet Ext Ppb Applicability#Mdpvalue
0.9999
Molecular Fractional Polar Surface Area
0.132
Admet Ext Hepatotoxic Applicability#Md
8.07719
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0256
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.864766
Quantitative Estimate Of Drug Likeness（Qed）
0.614