Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Reference: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13606
- Core Entity Id
- 18294
- Source Entity Count
- 1
- Preferred Name
- Cannabidiolic acid
- Name En
- Pubchem Id
- 107280
- Smiles Canonical
- C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)O)c1O
- Molecular Formula
- C22H30O4
- Molecular Weight
- 358.4780
- Inchikey
- WVOLTBSCXRRQFR-DLBZAZTESA-N
- Inchi
- InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1
- Isomeric Smiles
- CCCCCC1=CC(=C(C(=C1C(=O)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.5447
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4410
- Polar Surface Area
- 77.7600
- Molecular Volume
- 317.6100
- Alogp
- 6.2430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cannabidiolic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cannabidiolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cannabidiolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cannabidiolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
火麻仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cannabis sativa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1244-58-2
Role
alias
Source
HERB_v2
Preferred
No
Name
1244-58-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-dihydroxy-3-[(6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-6-pentylbenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-p-Mentha-1,8-dien-3-yl-6-pentyl-beta-resorcylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-p-Mentha-1,8-dien-3-yl-6-pentyl-beta-resorcylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CBDA
Role
alias
Source
itcmdb_public
Preferred
No
Name
CBDA
Role
alias
Source
HERB_v2
Preferred
No
Name
CBDA
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3359
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3359
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL498672
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL498672
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cannabidiol Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Cannabidiol Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
FJX8O3OJCD
Role
alias
Source
HERB_v2
Preferred
No
Name
FJX8O3OJCD
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-FJX8O3OJCD
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-FJX8O3OJCD
Role
alias
Source
itcmdb_public
Preferred
No
Name
cannabidiolicacid
Role
alias
Source
TCMBank
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.润下药(2-2)
Role
level2_name
Source
TCMBank
Preferred
No
Name
laxative medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
火麻仁Cannabis sativa1244-58-22,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid2,4-dihydroxy-3-[(6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-6-pentylbenzoate3-p-Mentha-1,8-dien-3-yl-6-pentyl-beta-resorcylic acidCBDACHEBI:3359CHEMBL498672Cannabidiol AcidFJX8O3OJCDUNII-FJX8O3OJCDcannabidiolicacid3.泻下药(13-13)purgative medicinal2.润下药(2-2)laxative medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019559
Tcmid
266763080
Sym Map
SMIT19038
Pub Chem
107280160570
Tcmbank
TCMBANKIN036807
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.02314
Jx
2.53211
Jy
2.59448
Bic
0.79754
Cic
0.67729
Phi
6.92673
Sic
0.8559
Log D
4.75
Sc 0
26
Sc 1
27
Sc 2
38
Type
Other ingredients
Alog P
6.243
Chi 0
19.4304
Chi 1
12.273
Chi 2
11.2166
In Ch I
InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1
Mol Wt
358.4780000000002
Pmi X
243.816
Energy
36.9
Sc 3 C
10
Sc 3 P
50
Smiles
C1(C([H])([H])[H])=C([H])[C@@]([H])(c2c(O[H])c(C(=O)O[H])c(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c2O[H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]
Zagreb
130
37 Flag
37
Chi 3 C
2.04454
Chi 3 P
8.60641
Chi V 0
16.009
Chi V 1
9.411
Chi V 2
7.48468
C Count
22
Kappa 1
22.2908
Kappa 2
9.97229
Kappa 3
5.2992
Mol Log P
5.544700000000006
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
104.715
Chi 3 Ch
0
Dipole X
-5.68073
Dipole Y
-0.42737
Dipole Z
-0.03558
Iac Mean
1.28388
In Ch Ikey
WVOLTBSCXRRQFR-DLBZAZTESA-N
Is Chiral
0
Suppress
0
Tcm Name
火麻仁
Chi V 3 C
1.02515
Chi V 3 P
5.37703
Es Sum D O
11.826
Es Sum T N
0
E Adj Equ
351.62
E Adj Mag
474.842
Hba Count
1
Hbd Count
2
Iac Total
71.8976
Jurs Rasa
0.77401
Jurs Rncg
0.17019
Jurs Rncs
3.79292
Jurs Rpcg
0.50783
Jurs Rpcs
4.90621
Jurs Rpsa
0.22598
Jurs Sasa
578.526
Jurs Tasa
447.79
Jurs Tpsa
130.736
Num Atoms
26
Num Bonds
27
Num Rings
2
Shadow Xy
102.612
Shadow Xz
59.2534
Shadow Yz
41.7604
Shadow Nu
2.78548
V Adj Equ
271.591
V Adj Mag
310.764
Mol2 Path
/TCM_database/3.泻下药(13-13)/2.润下药(2-2)/火麻仁/Structures/cannabidiolic acid.mol2
Chi V 3 Ch
0
Dipole Mag
5.69689
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
31.146
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.5605
Kappa 2 Am
8.75925
Kappa 3 Am
4.51881
Num Hdonors
3
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.529
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.403
Es Sum Aas N
0
Es Sum D Ch2
4.055
Es Sum Dds N
0
Es Sum Ds Ch
2.027
Es Sum Dss C
0.995
Es Sum S Ch3
6.037
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-505.102
Jurs Dpsa 3
65.5238
Jurs Fnsa 1
0.93654
Jurs Fnsa 2
-1.98382
Jurs Fnsa 3
-0.10541
Jurs Fpsa 1
0.06345
Jurs Fpsa 2
0.03661
Jurs Fpsa 3
0.00785
Jurs Pnsa 1
541.814
Jurs Pnsa 2
-1147.69
Jurs Pnsa 3
-60.9776
Jurs Ppsa 1
36.712
Jurs Ppsa 3
4.5462
Jurs Wnsa 1
313.453
Jurs Wnsa 2
-663.966
Jurs Wnsa 3
-35.2771
Jurs Wpsa 1
21.2388
Jurs Wpsa 3
2.63009
Num Pi Bonds
0
Tcm Name En
Cannabis sativa
Level1 Name
3.泻下药(13-13)
Level2 Name
2.润下药(2-2)
Admet Psa 2 D
79.747
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.166
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.189
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
6.243
Admet Ext Ppb
7.19667
Drug Likeness
0.441
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
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
3
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
12
Organic Count
26
Rad Of Gyration
3.43581
Shadow Xyfrac
0.5667
Shadow Xzfrac
0.6024
Shadow Yzfrac
0.64242
Strain Energy
27.76
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
358.214
Molecular Sasa
600.607
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.5524
Shadow Ylength
10.9391
Shadow Zlength
5.94237
Level1 Name En
purgative medicinal
Level2 Name En
laxative medicinal
Admet Bbb Level
4
Isomeric Smiles
CCCCCC1=CC(=C(C(=C1C(=O)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O
Molecular Savol
520.045
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.847528
Admet Solubility
-5.472
Canonical Smiles
CCCCCC1=CC(=C(C(=C1C(=O)O)O)C2C=C(CCC2C(=C)C)C)O
Herb Alias Names
1244-58-2CBDACannabidiol AcidFJX8O3OJCDUNII-FJX8O3OJCDCHEBI:33593-p-Mentha-1,8-dien-3-yl-6-pentyl-beta-resorcylic acid2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acidCHEMBL498672
Minimized Energy
9.14
Molecular Volume
317.61
Molecular Weight
358.471
Num Macro Chains
0
Molecular Formula
C22H30O4
Molecular Formula
C22H30O4
Num Rotatable Bonds
7
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
26
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
149.995
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-5.311
Admet Ext Hepatotoxic
-4.69286
Admet Unknown Alog P98
0
Molecular Surface Area
394.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
77.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.249
Admet Ext Ppb Applicability#Md
13.6459
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.7924
Admet Ext Ppb Applicability#Mdpvalue
0.000486
Molecular Fractional Polar Surface Area
0.197
Admet Ext Hepatotoxic Applicability#Md
13.6751
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0