Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 4Herb: 10Ingredient: 1Reference: 8Target: 12Links: 34
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13605
- Core Entity Id
- 18293
- Source Entity Count
- 1
- Preferred Name
- Cannabidiol
- Name En
- Pubchem Id
- 644019
- Smiles Canonical
- CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O
- Molecular Formula
- C21H30O2
- Molecular Weight
- 314.4690
- Inchikey
- QHMBSVQNZZTUGM-ZWKOTPCHSA-N
- Inchi
- InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1
- Isomeric Smiles
- CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O
- Cas Id
- 13956-29-1
- Ob Score
- 3.9670
- Mol Logp
- 5.8465
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5110
- Polar Surface Area
- 40.4600
- Molecular Volume
- 288.1100
- Alogp
- 6.6130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cannabidiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cannabidiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cannabidiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cannabidiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cannabidiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-CBD
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Cannabidiol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Cannabidiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-trans-Cannabidiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-trans-Cannabidiol
Role
alias
Source
HERB_v2
Preferred
No
Name
13956-29-1
Role
alias
Source
HERB_v2
Preferred
No
Name
13956-29-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CARDIOLRX
Role
alias
Source
HERB_v2
Preferred
No
Name
CARDIOLRX
Role
alias
Source
itcmdb_public
Preferred
No
Name
CBD
Role
alias
Source
HERB_v2
Preferred
No
Name
Cannabidiol [USAN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cannabidiol [USAN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Epidiolex
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epidiolex
Role
alias
Source
HERB_v2
Preferred
No
Name
GWP42003-P
Role
alias
Source
HERB_v2
Preferred
No
Name
GWP42003-P
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16224872
Role
alias
Source
TCMBank
Preferred
No
Name
abn-cbd, (-)-4-(3-3,4-trans-p-menthadien-[1,8]-yl)olivetol
Role
alias
Source
TCMBank
Preferred
No
Name
印度大麻;麻花;火麻仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN DU DA MA;MA HUA;HUO MA REN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Hemp*;Hemp FimbIe;Hemp Fimble Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-CBD(-)-Cannabidiol(-)-trans-Cannabidiol13956-29-1CARDIOLRXCBDCannabidiol [USAN]EpidiolexGWP42003-PSCHEMBL16224872abn-cbd, (-)-4-(3-3,4-trans-p-menthadien-[1,8]-yl)olivetol印度大麻;麻花;火麻仁YIN DU DA MA;MA HUA;HUO MA RENIndian Hemp*;Hemp FimbIe;Hemp Fimble Seed
Cross References
Trusted external identifiers retained for this final record.
Cas
13956-29-1
Hit
C1211
Herb
HBIN019558
Npass
NPC299568
Tcmid
3079
Tcmsp
MOL005027
Sym Map
SMIT00588
Tcm Id
10325103261032710380142361423716459164601646116462165075972
Pub Chem
644019
Tcmbank
TCMBANKIN000052TCMBANKIN050730
Etcm Ingredient
Cannabidiol
Itcmdb Generated
ITX-INGREDIENT-074D7817A45DITX-INGREDIENT-F487B0676212
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82791
Jx
2.3117
Jy
2.34603
Bic
0.78796
Cic
0.69565
Phi
6.2013
Sic
0.84621
Log D
6.591
Sc 0
23
Sc 1
24
Sc 2
33
Type
Other ingredients
Alog P
6.613
Chi 0
16.9828
Chi 1
10.9347
Chi 2
9.85508
In Ch I
InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1
Mol Wt
314.4690000000001
Pmi X
144.991
Cas Id
13956-29-1
Energy
29.96
Sc 3 C
8
Sc 3 P
42
Smiles
CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O
Zagreb
114
Chi 3 C
1.68081
Chi 3 P
7.50826
Chi V 0
14.7309
Chi V 1
8.81062
Chi V 2
7.03517
Kappa 1
19.3264
Kappa 2
8.90909
Kappa 3
4.98866
Mol Log P
5.846500000000007
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
97.957
Chi 3 Ch
0
Dipole X
-0.03315
Dipole Y
0.1808
Dipole Z
-0.10005
Iac Mean
1.17234
In Ch Ikey
QHMBSVQNZZTUGM-ZWKOTPCHSA-N
Is Chiral
0
Ob Score
3.9673.967293.967290479
Suppress
0
Tcm Name
印度大麻;麻花;火麻仁
Admet Bbb
1.231
Chi V 3 C
0.94144
Chi V 3 P
4.9787
Es Sum D O
0
Es Sum T N
0
E Adj Equ
295.827
E Adj Mag
398.93
Hba Count
0
Hbd Count
2
Iac Total
62.1344
Jurs Rasa
0.88955
Jurs Rncg
0.22904
Jurs Rncs
5.44819
Jurs Rpcg
0.41201
Jurs Rpcs
2.3883
Jurs Rpsa
0.11044
Jurs Sasa
545.201
Jurs Tasa
484.985
Jurs Tpsa
60.2161
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
90.4689
Shadow Xz
63.0978
Shadow Yz
39.9238
Shadow Nu
2.79375
Tcm Name2
YIN DU DA MA;MA HUA;HUO MA REN
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/1140.mol2
Reference
1, 6, 661, 5508
Chi V 3 Ch
0
Dipole Mag
0.20927
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
21.095
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.9659
Kappa 2 Am
7.93894
Kappa 3 Am
4.33279
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.662
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.12
Es Sum Aas N
0
Es Sum D Ch2
4.113
Es Sum Dds N
0
Es Sum Ds Ch
2.188
Es Sum Dss C
2.433
Es Sum S Ch3
6.335
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-510.421
Jurs Dpsa 3
46.704
Jurs Fnsa 1
0.9681
Jurs Fnsa 2
-1.52359
Jurs Fnsa 3
-0.08392
Jurs Fpsa 1
0.03189
Jurs Fpsa 2
0.00603
Jurs Fpsa 3
0.00174
Jurs Pnsa 1
527.811
Jurs Pnsa 2
-830.659
Jurs Pnsa 3
-45.7526
Jurs Ppsa 1
17.3899
Jurs Ppsa 3
0.9514
Jurs Wnsa 1
287.763
Jurs Wnsa 2
-452.876
Jurs Wnsa 3
-24.9444
Jurs Wpsa 1
9.48097
Jurs Wpsa 3
0.5187
Num Pi Bonds
0
Tcm Name En
Indian Hemp*;Hemp FimbIe;Hemp Fimble Seed
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
6.419
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.298
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
6.613
Admet Ext Ppb
9.5121
Drug Likeness
0.511
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
2
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
3.28454
Shadow Xyfrac
0.53384
Shadow Xzfrac
0.63134
Shadow Yzfrac
0.65816
Strain Energy
21.4
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
314.225
Molecular Sasa
565.598
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.7096
Shadow Ylength
10.1418
Shadow Zlength
5.98105
Admet Bbb Level
0
Isomeric Smiles
CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O
Molecular Savol
486.914
Molecule Weight
314.51
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.397526
Admet Solubility
-5.814
Canonical Smiles
CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O
Herb Alias Names
13956-29-1(-)-Cannabidiol(-)-trans-CannabidiolEpidiolexCBD(-)-CBDGWP42003-PCARDIOLRXCannabidiol [USAN]
Minimized Energy
8.56
Molecular Weight
314.220
Molecular Volume
288.11
Molecular Weight
314.5 g/mol
Molecule Formula
C21H30O2
Num Macro Chains
0
Molecular Formula
C21H30O2
Molecular Formula
C21H30O2
Molecular Formula
C21H30O2
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-5.834
Admet Ext Hepatotoxic
-5.30275
Admet Unknown Alog P98
0
Molecular Surface Area
358.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
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
0.154
Admet Ext Ppb Applicability#Md
13.1639
Fda Maximum Daily Dose (Fdamdd)
0.944
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.2859
Admet Ext Ppb Applicability#Mdpvalue
0.003154
Molecular Fractional Polar Surface Area
0.112
Admet Ext Hepatotoxic Applicability#Md
11.9435
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000204
Quantitative Estimate Of Drug Likeness（Qed）
0.511