Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 55679
- Core Entity Id
- 98690
- Source Entity Count
- 1
- Preferred Name
- Menthol-B
- Name En
- Pubchem Id
- 16666
- Smiles Canonical
- CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O
- Molecular Formula
- C10H20O
- Molecular Weight
- 156.2650
- Inchikey
- NOOLISFMXDJSKH-KXUCPTDWSA-N
- Inchi
- InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.7790
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 20.2300
- Molecular Volume
- 158.4600
- Alogp
- 2.7790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Menthol-B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Menthol-b
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Menthol-b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
紫苏叶; 回回苏梗; 金线草; 薄荷; 金钱草; 回回苏叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI SU YE; HUI HUI SU GENG; HUI HUI SU YE; JIN XIAN CAO; BO HE; JIN QIAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Perilla Leaf; Crisped Common Perilla Stem; Longtube Ground Ivy; Wild Mint; Longtube Ground Ivy; Crisped Common PeriIIa Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
紫苏叶; 回回苏梗; 金线草; 薄荷; 金钱草; 回回苏叶ZI SU YE; HUI HUI SU GENG; HUI HUI SU YE; JIN XIAN CAO; BO HE; JIN QIAN CAOCommon Perilla Leaf; Crisped Common Perilla Stem; Longtube Ground Ivy; Wild Mint; Longtube Ground Ivy; Crisped Common PeriIIa Leaf
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN053907
Etcm Ingredient
Menthol-b
Itcmdb Generated
ITX-INGREDIENT-013224D96C36ITX-INGREDIENT-4D2214CCA635
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.55034
Jx
2.41041
Jy
2.44588
Bic
0.73721
Cic
0.90909
Phi
2.93986
Sic
0.73721
Log D
2.779
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
2.779
Chi 0
8.43072
Chi 1
5.10906
Chi 2
4.80337
Pmi X
35.3904
Energy
0.95
Sc 3 C
4
Sc 3 P
17
Smiles
C1([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H]
Zagreb
52
Chi 3 C
0.99379
Chi 3 P
3.35415
Chi V 0
7.87793
Chi V 1
4.7899
Chi V 2
4.39344
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.21453
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
47.444
Chi 3 Ch
0
Dipole X
-0.2098
Dipole Y
-0.12283
Dipole Z
-0.17301
Iac Mean
1.09426
Is Chiral
0
Suppress
0
Tcm Name
紫苏叶; 回回苏梗; 金线草; 薄荷; 金钱草; 回回苏叶
Admet Bbb
0.376
Chi V 3 C
0.8635
Chi V 3 P
2.98718
Es Sum D O
0
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
0
Hbd Count
1
Iac Total
33.9222
Jurs Rasa
0.88402
Jurs Rncg
0.49197
Jurs Rncs
18.2387
Jurs Rpcg
1
Jurs Rpcs
10.6272
Jurs Rpsa
0.11597
Jurs Sasa
319.658
Jurs Tasa
282.586
Jurs Tpsa
37.0726
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
48.5328
Shadow Xz
31.4141
Shadow Yz
21.5183
Shadow Nu
2.55193
Tcm Name2
ZI SU YE; HUI HUI SU GENG; HUI HUI SU YE; JIN XIAN CAO; BO HE; JIN QIAN CAO
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/5310.mol2
Reference
2, 4, 6, 660
Chi V 3 Ch
0
Dipole Mag
0.29837
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
9.709
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.05124
Kappa 2 Am
3.57282
Kappa 3 Am
2.19398
Num Chains
4
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
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
6.66
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-298.404
Jurs Dpsa 3
29.6708
Jurs Fnsa 1
0.96675
Jurs Fnsa 2
-0.77164
Jurs Fnsa 3
-0.09092
Jurs Fpsa 1
0.03324
Jurs Fpsa 2
0.0019
Jurs Fpsa 3
0.0019
Jurs Pnsa 1
309.031
Jurs Pnsa 2
-246.658
Jurs Pnsa 3
-29.0605
Jurs Ppsa 1
10.6272
Jurs Ppsa 3
0.61031
Jurs Wnsa 1
98.7843
Jurs Wnsa 2
-78.8463
Jurs Wnsa 3
-9.28942
Jurs Wpsa 1
3.39705
Jurs Wpsa 3
0.19509
Num Pi Bonds
0
Tcm Name En
Common Perilla Leaf; Crisped Common Perilla Stem; Longtube Ground Ivy; Wild Mint; Longtube Ground Ivy; Crisped Common PeriIIa Leaf
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
3.544
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.918
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
2.779
Admet Ext Ppb
-1.24541
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
3
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
20
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.47033
Shadow Xyfrac
0.66285
Shadow Xzfrac
0.77352
Shadow Yzfrac
0.75
Strain Energy
0.57
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
156.151
Molecular Sasa
348.305
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.1802
Shadow Ylength
7.19214
Shadow Zlength
3.98922
Admet Bbb Level
1
Molecular Savol
295.266
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.38465
Admet Solubility
-2.657
Minimized Energy
0.38
Molecular Weight
156.150
Molecular Volume
158.46
Molecular Weight
156.265
Num Macro Chains
0
Molecular Formula
C10H20O
Molecular Formula
C10H20O
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.222
Admet Ext Hepatotoxic
-7.57791
Admet Unknown Alog P98
0
Molecular Surface Area
190.73
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
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.149
Admet Ext Ppb Applicability#Md
7.68073
Fda Maximum Daily Dose (Fdamdd)
0.020
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.5227
Admet Ext Ppb Applicability#Mdpvalue
0.999999
Molecular Fractional Polar Surface Area
0.106
Admet Ext Hepatotoxic Applicability#Md
5.39374
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.051526
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.618