Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 3Herb: 2Ingredient: 1Reference: 4Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13611
- Core Entity Id
- 18299
- Source Entity Count
- 1
- Preferred Name
- Cannabigerol
- Name En
- Pubchem Id
- 5315659
- Smiles Canonical
- CCCCCC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)C)O
- Molecular Formula
- C21H32O2
- Molecular Weight
- 316.4850
- Inchikey
- QXACEHWTBCFNSA-SFQUDFHCSA-N
- Inchi
- InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+
- Isomeric Smiles
- CCCCCC1=CC(=C(C(=C1)O)C/C=C(\C)/CCC=C(C)C)O
- Cas Id
- 25654-31-3
- Ob Score
- Mol Logp
- 6.0657
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4290
- Polar Surface Area
- 40.4600
- Molecular Volume
- 292.2300
- Alogp
- 7.3400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cannabigerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cannabigerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cannabigerol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cannabigerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
25654-31-3
Role
alias
Source
HERB_v2
Preferred
No
Name
25654-31-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2808-33-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2808-33-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CBG
Role
alias
Source
itcmdb_public
Preferred
No
Name
CBG
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69477
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69477
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL497318
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL497318
Role
alias
Source
HERB_v2
Preferred
No
Name
Cannabigerol (CBG)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cannabigerol (CBG)
Role
alias
Source
HERB_v2
Preferred
No
Name
J1K406072N
Role
alias
Source
HERB_v2
Preferred
No
Name
J1K406072N
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-J1K406072N
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-J1K406072N
Role
alias
Source
itcmdb_public
Preferred
No
Name
麻花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hemp FimbIe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol25654-31-32808-33-5CBGCHEBI:69477CHEMBL497318Cannabigerol (CBG)J1K406072NUNII-J1K406072N麻花MA HUAHemp FimbIe
Cross References
Trusted external identifiers retained for this final record.
Cas
25654-31-3
Hit
C1212
Herb
HBIN019565
Npass
NPC201662
Tcmid
3081
Tcm Id
5966
Pub Chem
5315659
Tcmbank
TCMBANKIN000011TCMBANKIN051204
Etcm Ingredient
Cannabigerol
Itcmdb Generated
ITX-INGREDIENT-7EBEBEC6DF4AITX-INGREDIENT-DBC2D43B69FC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58401
Jx
2.64332
Jy
2.68466
Bic
0.74552
Cic
0.93954
Phi
8.89678
Sic
0.79229
Log D
7.339
Sc 0
23
Sc 1
23
Sc 2
29
Alog P
7.34
Chi 0
17.2423
Chi 1
10.9347
Chi 2
9.4589
In Ch I
InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+
Mol Wt
316.485
Pmi X
140.662
Cas Id
25654-31-3
Energy
16.05
Sc 3 C
6
Sc 3 P
32
Smiles
CCCCCC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)C)O
Zagreb
104
Chi 3 C
1.50853
Chi 3 P
6.55916
Chi V 0
15.1536
Chi V 1
8.76352
Chi V 2
6.64448
Kappa 1
21.0435
Kappa 2
11.5363
Kappa 3
8.59375
Mol Log P
6.065700000000007
Sc 3 Ch
0
Alog P Mr
100.936
Chi 3 Ch
0
Dipole X
-1.59585
Dipole Y
-0.14285
Dipole Z
6e-05
Iac Mean
1.15883
In Ch Ikey
QXACEHWTBCFNSA-SFQUDFHCSA-N
Is Chiral
0
Tcm Name
麻花
Chi V 3 C
0.82813
Chi V 3 P
4.07752
Es Sum D O
0
Es Sum T N
0
E Adj Equ
263.882
E Adj Mag
339.763
Hba Count
0
Hbd Count
2
Iac Total
63.7361
Jurs Rasa
0.88014
Jurs Rncg
0.2264
Jurs Rncs
5.72489
Jurs Rpcg
0.45373
Jurs Rpcs
3.39721
Jurs Rpsa
0.11985
Jurs Sasa
586.429
Jurs Tasa
516.141
Jurs Tpsa
70.2879
Num Atoms
23
Num Bonds
23
Num Rings
1
Shadow Xy
103.089
Shadow Xz
57.9414
Shadow Yz
27.6164
Shadow Nu
5.89973
Tcm Name2
MA HUA
V Adj Equ
225.475
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/1142.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.60223
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
20.383
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.6663
Kappa 2 Am
10.4049
Kappa 3 Am
7.62496
Num Hdonors
2
Num Chains
6
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
3.605
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.071
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.335
Es Sum Dss C
2.625
Es Sum S Ch3
8.49
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-546.336
Jurs Dpsa 3
50.0108
Jurs Fnsa 1
0.96581
Jurs Fnsa 2
-1.5378
Jurs Fnsa 3
-0.08319
Jurs Fpsa 1
0.03418
Jurs Fpsa 2
0.00585
Jurs Fpsa 3
0.00209
Jurs Pnsa 1
566.383
Jurs Pnsa 2
-901.806
Jurs Pnsa 3
-48.7821
Jurs Ppsa 1
20.0467
Jurs Ppsa 3
1.22871
Jurs Wnsa 1
332.143
Jurs Wnsa 2
-528.846
Jurs Wnsa 3
-28.6073
Jurs Wpsa 1
11.756
Jurs Wpsa 3
0.72055
Num Pi Bonds
0
Tcm Name En
Hemp FimbIe
Admet Psa 2 D
41.631
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.989
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
2
Admet Alog P98
7.34
Admet Ext Ppb
10.3795
Drug Likeness
0.429
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
4
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
2
Num Fragments
1
Num Hydrogens
32
Num Ring Bonds
6
Organic Count
23
Rad Of Gyration
3.26123
Shadow Xyfrac
0.51742
Shadow Xzfrac
0.84928
Shadow Yzfrac
0.81777
Strain Energy
17.04
Es Count Ss Ch2
7
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
316.24
Molecular Sasa
600.058
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.0624
Shadow Ylength
9.93071
Shadow Zlength
3.40056
Admet Bbb Level
4
Isomeric Smiles
CCCCCC1=CC(=C(C(=C1)O)C/C=C(\C)/CCC=C(C)C)O
Molecular Savol
515.603
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.399549
Admet Solubility
-5.843
Canonical Smiles
CCCCCC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)C)O
Herb Alias Names
25654-31-32-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diolCannabigerol (CBG)2808-33-5UNII-J1K406072NCHEBI:69477CBGJ1K406072NCHEMBL497318
Minimized Energy
-0.99
Molecular Weight
316.240
Molecular Volume
292.23
Molecular Weight
316.48
Num Macro Chains
0
Molecular Formula
C21H32O2
Molecular Formula
C21H32O2
Molecular Formula
C21H32O2
Num Rotatable Bonds
9
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
9
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-6.436
Admet Ext Hepatotoxic
-8.20749
Admet Unknown Alog P98
0
Molecular Surface Area
383.81
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.146
Admet Ext Ppb Applicability#Md
12.4107
Fda Maximum Daily Dose (Fdamdd)
0.097
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.9157
Admet Ext Ppb Applicability#Mdpvalue
0.034279
Molecular Fractional Polar Surface Area
0.105
Admet Ext Hepatotoxic Applicability#Md
11.1875
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003357
Quantitative Estimate Of Drug Likeness（Qed）
0.429