Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 7
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42948
- Core Entity Id
- 85959
- Source Entity Count
- 1
- Preferred Name
- (E)-2-Methoxy-5-(1-propenyl)-phenol
- Name En
- Pubchem Id
- 1781947
- Smiles Canonical
- C/C=C/c1ccc(OC)c(O)c1
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.2010
- Inchikey
- LHJZSWVADJCBNI-ONEGZZNKSA-N
- Inchi
- InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3/b4-3+
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.5250
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 29.4600
- Molecular Volume
- 137.5400
- Alogp
- 2.5250
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-2-Methoxy-5-(1-propenyl)-phenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-2-methoxy-5-(1-propenyl)-phenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
川芎CHUAN XIONG8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN009796
Etcm Ingredient
(e)-2-methoxy-5-(1-propenyl)-phenol
Itcmdb Generated
ITX-INGREDIENT-29455357EF46ITX-INGREDIENT-B3B99FA73668
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41829
Jx
2.93228
Jy
3.03801
Bic
0.85457
Cic
0.16666
Phi
3.02348
Sic
0.9535
Log D
2.524
Sc 0
12
Sc 1
12
Sc 2
15
Alog P
2.525
Chi 0
8.97469
Chi 1
5.77438
Chi 2
4.61336
Pmi X
33.2154
Energy
13.05
Sc 3 C
3
Sc 3 P
18
Smiles
c1(O[H])c([H])c(\C([H])=C([H])\C([H])([H])[H])c([H])c([H])c1OC([H])([H])[H]
Zagreb
54
37 Flag
37
Chi 3 C
0.60649
Chi 3 P
3.67686
Chi V 0
7.24221
Chi V 1
3.77337
Chi V 2
2.43128
C Count
10
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
2.77777
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
49.575
Chi 3 Ch
0
Dipole X
0.14925
Dipole Y
1.6189
Dipole Z
3e-05
Iac Mean
1.32501
Is Chiral
0
Tcm Name
川芎
Admet Bbb
0.156
Chi V 3 C
0.2197
Chi V 3 P
1.56202
Es Sum D O
0
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
1
Hbd Count
1
Iac Total
31.8003
Jurs Rasa
0.8089
Jurs Rncg
0.3499
Jurs Rncs
16.5709
Jurs Rpcg
0.41981
Jurs Rpcs
2.63629
Jurs Rpsa
0.19109
Jurs Sasa
344.267
Jurs Tasa
278.48
Jurs Tpsa
65.7877
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
51.1975
Shadow Xz
32.5046
Shadow Yz
19.3203
Shadow Nu
3.4243
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/(E)-2-Methoxy-5-(1-propenyl)-phenol.mol2
Chi V 3 Ch
0
Dipole Mag
1.62577
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
9.359
Es Sum Ss O
4.903
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.97191
Kappa 2 Am
4.04393
Kappa 3 Am
2.18075
Num Chains
3
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
5.293
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.645
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.833
Es Sum Dss C
0
Es Sum S Ch3
3.463
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-187.275
Jurs Dpsa 3
37.0639
Jurs Fnsa 1
0.77199
Jurs Fnsa 2
-0.79019
Jurs Fnsa 3
-0.09557
Jurs Fpsa 1
0.228
Jurs Fpsa 2
0.05678
Jurs Fpsa 3
0.01209
Jurs Pnsa 1
265.771
Jurs Pnsa 2
-272.035
Jurs Pnsa 3
-32.9006
Jurs Ppsa 1
78.496
Jurs Ppsa 3
4.16335
Jurs Wnsa 1
91.4964
Jurs Wnsa 2
-93.6527
Jurs Wnsa 3
-11.3266
Jurs Wpsa 1
27.0236
Jurs Wpsa 3
1.4333
Num Pi Bonds
0
Tcm Name En
CHUAN XIONG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
29.745
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
1
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
2
Num H Donors
1
Admet Alog P98
2.525
Admet Ext Ppb
0.146655
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
2
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 Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
1.92013
Shadow Xyfrac
0.60421
Shadow Xzfrac
0.82109
Shadow Yzfrac
0.78078
Strain Energy
14.53
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
164.084
Molecular Sasa
356.067
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6429
Shadow Ylength
7.27772
Shadow Zlength
3.40008
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
1
Molecular Savol
312.989
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.88019
Admet Solubility
-2.458
Minimized Energy
-1.48
Molecular Weight
164.080
Molecular Volume
137.54
Molecular Weight
164.201
Num Macro Chains
0
Molecular Formula
C10H12O2
Molecular Formula
C10H12O2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.433
Admet Ext Hepatotoxic
-9.58403
Admet Unknown Alog P98
0
Molecular Surface Area
190.44
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
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.163
Admet Ext Ppb Applicability#Md
10.7138
Fda Maximum Daily Dose (Fdamdd)
0.099
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.8828
Admet Ext Ppb Applicability#Mdpvalue
0.634612
Molecular Fractional Polar Surface Area
0.154
Admet Ext Hepatotoxic Applicability#Md
9.42954
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003789
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.258863
Quantitative Estimate Of Drug Likeness（Qed）
0.727