Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 11Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12733
- Core Entity Id
- 17324
- Source Entity Count
- 1
- Preferred Name
- Biosol
- Name En
- Pubchem Id
- 18597
- Smiles Canonical
- CC1=C(C=CC(=C1)O)C(C)C
- Molecular Formula
- C10H14O
- Molecular Weight
- 150.2210
- Inchikey
- IJALWSVNUBBQRA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3
- Isomeric Smiles
- CC1=C(C=CC(=C1)O)C(C)C
- Cas Id
- 485076
- Ob Score
- 44.4220
- Mol Logp
- 2.8240
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6520
- Polar Surface Area
- 20.2300
- Molecular Volume
- 143.0300
- Alogp
- 3.2680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Biosol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Biosol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Biosol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Biosol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Methyl-4-isopropylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-4-isopropylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methyl-4-propan-2-ylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methyl-4-propan-2-ylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
3228-02-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3228-02-2
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Isopropyl-3-methylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Isopropyl-3-methylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Isopropyl-m-cresol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Isopropyl-m-cresol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 3-methyl-4-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 3-methyl-4-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-CYMEN-5-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
o-CYMEN-5-OL
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Cymen-5y-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Cymen-5y-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Thymol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Thymol
Role
alias
Source
itcmdb_public
Preferred
No
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.
3-Methyl-4-isopropylphenol3-methyl-4-propan-2-ylphenol3228-02-24-Isopropyl-3-methylphenol4-Isopropyl-m-cresolPhenol, 3-methyl-4-(1-methylethyl)-o-CYMEN-5-OLo-Cymen-5y-olp-Thymol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.
Cas
3228-02-2
Herb
HBIN008888HBIN018534HBIN041224
Npass
NPC146682
Tcmid
2863039882
Tcmsp
MOL013023
Sym Map
SMIT13729
Pub Chem
18597
Tcmbank
TCMBANKIN059735TCMBANKIN034726
Etcm Ingredient
3-Methyl-4-isopropylphenol
Itcmdb Generated
ITX-INGREDIENT-280EE2748E44ITX-INGREDIENT-E0128901F948
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.91397
Jx
3.06523
Jy
3.10168
Bic
0.76535
Cic
0.54545
Phi
2.29901
Sic
0.84232
Log D
3.268
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
3.268
Chi 0
8.43072
Chi 1
5.10906
Chi 2
4.80338
In Ch I
InChI=1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3
Mol Wt
150.221
Pmi X
33.086
Cas Id
485076
Energy
23.02
Sc 3 C
4
Sc 3 P
17
Smiles
CC1=C(C=CC(=C1)O)C(C)C
Zagreb
52
37 Flag
37
Chi 3 C
0.99379
Chi 3 P
3.35415
Chi V 0
7.25661
Chi V 1
3.90501
Chi V 2
3.19559
C Count
10
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.21453
Mol Log P
2.824020000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
46.984
Chi 3 Ch
0
Dipole X
0.55572
Dipole Y
-0.06455
Dipole Z
-0.00928
Iac Mean
1.18296
In Ch Ikey
IJALWSVNUBBQRA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
44.42244.4221935544.422194
Suppress
0
Tcm Name
川芎
Admet Bbb
0.527
Chi V 3 C
0.59088
Chi V 3 P
1.87539
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
29.5741
Jurs Rasa
0.83536
Jurs Rncg
0.48563
Jurs Rncs
25.2883
Jurs Rpcg
1
Jurs Rpcs
7.48731
Jurs Rpsa
0.16463
Jurs Sasa
316.303
Jurs Tasa
264.23
Jurs Tpsa
52.073
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
47.5952
Shadow Xz
29.5295
Shadow Yz
23.1028
Shadow Nu
2.27311
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/3-Methyl-4-isopropylphenol.mol2
Chi V 3 Ch
0
Dipole Mag
0.55954
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
9.119
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.27823
Kappa 2 Am
3.05489
Kappa 3 Am
1.80773
Num Hdonors
1
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
5.52
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.828
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
6.327
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-301.328
Jurs Dpsa 3
31.1683
Jurs Fnsa 1
0.97632
Jurs Fnsa 2
-0.72553
Jurs Fnsa 3
-0.09685
Jurs Fpsa 1
0.02367
Jurs Fpsa 2
0.00169
Jurs Fpsa 3
0.00169
Jurs Pnsa 1
308.815
Jurs Pnsa 2
-229.485
Jurs Pnsa 3
-30.6323
Jurs Ppsa 1
7.48731
Jurs Ppsa 3
0.53596
Jurs Wnsa 1
97.6791
Jurs Wnsa 2
-72.5869
Jurs Wnsa 3
-9.6891
Jurs Wpsa 1
2.36825
Jurs Wpsa 3
0.16952
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
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
0.537
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
3.268
Admet Ext Ppb
-2.15824
Drug Likeness
0.652
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
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 Hacceptors
1
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.60723
Shadow Xyfrac
0.63589
Shadow Xzfrac
0.69727
Shadow Yzfrac
0.70163
Strain Energy
23.08
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
150.104
Molecular Sasa
336.144
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.81153
Shadow Ylength
7.62849
Shadow Zlength
4.31634
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=C(C=CC(=C1)O)C(C)C
Molecular Savol
291.907
Molecule Weight
150.24
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.83618
Admet Solubility
-3.111
Canonical Smiles
CC1=C(C=CC(=C1)O)C(C)C
Herb Alias Names
4-Isopropyl-3-methylphenol3228-02-23-Methyl-4-isopropylphenolo-CYMEN-5-OL3-methyl-4-propan-2-ylphenol4-Isopropyl-m-cresolPhenol, 3-methyl-4-(1-methylethyl)-p-Thymolo-Cymen-5y-ol
Minimized Energy
-0.06
Molecular Weight
150.100
Molecular Volume
143.03
Molecular Weight
150.22 g/mol
Num Macro Chains
0
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
-2.658
Admet Ext Hepatotoxic
-4.44112
Admet Unknown Alog P98
0
Molecular Surface Area
182.49
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
0.155
Admet Ext Ppb Applicability#Md
7.64227
Fda Maximum Daily Dose (Fdamdd)
0.625
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.2194
Admet Ext Ppb Applicability#Mdpvalue
0.999999
Molecular Fractional Polar Surface Area
0.11
Admet Ext Hepatotoxic Applicability#Md
7.63288
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001825
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.956585
Quantitative Estimate Of Drug Likeness（Qed）
0.652