ITCMDBv1
IngredientID 20150

Ginkgoic acid

C22H34O3

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 7Ingredient: 1Reference: 5Target: 14Links: 27
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20150
Core Entity Id
25576
Source Entity Count
1
Preferred Name
Ginkgoic acid
Name En
Pubchem Id
5281858
Smiles Canonical
CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Molecular Formula
C22H34O3
Molecular Weight
346.5110
Inchikey
YXHVCZZLWZYHSA-FPLPWBNLSA-N
Inchi
InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7-
Isomeric Smiles
CCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Cas Id
22910-60-7
Ob Score
20.1818
Mol Logp
6.5001
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
14
Drug Likeness
0.2980
Polar Surface Area
57.5300
Molecular Volume
269.9400
Alogp
6.2770

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Ginkgoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ginkgoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ginkgoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ginkgoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ginkgoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ginkgolic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ginkgolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ginkgolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ginkgolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ginkgoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ginkgolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
都咸子;白果叶(银杏叶);白果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU XIAN ZI;BAI GUO YE;BAI GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Cashew Fruit;Ginkgo Leaf;Ginkgo Nut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(8E)-Anacardic Acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-Hydroxy-6-(pentadec-8-en-1-yl)benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-2-Hydroxy-6-(8-pentadecenyl)benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-6-(8-pentadecenyl)-(Z)-Benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-6-(8-pentadecenyl)benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-6-(8-pentadecenyl)benzoic acid, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-6-(pentadec-8-en-1-yl)benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-6-[(E)-pentadec-8-enyl]benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
22910-60-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
22910-60-7
Role
alias
Source
HERB_v2
Preferred
No
Name
22910-60-7
Role
alias
Source
TCMBank
Preferred
No
Name
444573-46-0
Role
alias
Source
TCMBank
Preferred
No
Name
6-(8'E-pentadecaenyl)salicylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
6-(8-Pentadecenyl)salicylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
6-[(8Z)-Pentadecenyl]-salicylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[(8Z)-Pentadecenyl]-salicylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[(8Z)-Pentadecenyl]-salicylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
6-[(E)-8-Pentadecenyl]-2-hydroxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
AB0054725
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSVV2
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q5THD
Role
alias
Source
TCMBank
Preferred
No
Name
AK677127
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015888427
Role
alias
Source
TCMBank
Preferred
No
Name
Anacardic acid B
Role
alias
Source
TCMBank
Preferred
No
Name
Anacardic acid C15:1
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50241272
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002625
Role
alias
Source
TCMBank
Preferred
No
Name
C10794
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5354
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5354
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL277156
Role
alias
Source
TCMBank
Preferred
No
Name
Gingkolic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Gingkolic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ginkgoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ginkgoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginkgolic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Ginkgolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ginkgolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginkgolic acid C15:1
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginkgolic acid C15:1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ginkgolic acid I
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginkgolic acid I
Role
alias
Source
itcmdb_public
Preferred
No
Name
I01-10265
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-044-724-534
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095338-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-638511
Role
alias
Source
TCMBank
Preferred
No
Name
Romanicardic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Romanicardic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Romanicardic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8042802
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066799.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1505247
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000899
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC43649320
Role
alias
Source
TCMBank
Preferred
No
Name
Anacaridic Acid B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Anacaridic acid B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Anacaridic acid b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginkgo Nut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6-(8Z-pentadecenyl)-salicylic acids
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Ginkgolic Acid都咸子;白果叶(银杏叶);白果DU XIAN ZI;BAI GUO YE;BAI GUOCommon Cashew Fruit;Ginkgo Leaf;Ginkgo Nut(8E)-Anacardic Acid(E)-2-Hydroxy-6-(pentadec-8-en-1-yl)benzoic acid(Z)-2-Hydroxy-6-(8-pentadecenyl)benzoic acid2-Hydroxy-6-(8-pentadecenyl)-(Z)-Benzoic acid2-Hydroxy-6-(8-pentadecenyl)benzoic acid2-Hydroxy-6-(8-pentadecenyl)benzoic acid, 9CI2-hydroxy-6-(pentadec-8-en-1-yl)benzoic acid2-hydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoic acid2-hydroxy-6-[(E)-pentadec-8-enyl]benzoic acid2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid22910-60-7444573-46-06-(8'E-pentadecaenyl)salicylic acid6-(8-Pentadecenyl)salicylic acid6-[(8Z)-Pentadecenyl]-salicylic acid6-[(E)-8-Pentadecenyl]-2-hydroxybenzoic acidAB0054725AC1NSVV2AC1Q5THDAK677127AKOS015888427Anacardic acid BAnacardic acid C15:1BDBM50241272BSPBio_002625C10794CHEBI:5354CHEMBL277156Gingkolic AcidGinkgolic acid C15:1Ginkgolic acid II01-10265MolPort-044-724-534NCGC00095338-01NSC-638511Romanicardic acidSCHEMBL8042802SDCCGMLS-0066799.P001SPECTRUM1505247Spectrum5_000899ZINC43649320Anacaridic Acid B白果BAI GUOGinkgo Nut6-(8Z-pentadecenyl)-salicylic acids

Cross References

Trusted external identifiers retained for this final record.

Cas
22910-60-7
Herb
HBIN027678HBIN027680HBIN015968
Npass
NPC179092NPC244994
Tcmid
25149840230593
Tcmsp
MOL011051
Sym Map
SMIT02439SMIT02570SMIT12006SMIT19086
Tcm Id
142501425115657156581986019861198621986322520225214059
Pub Chem
52818585317600
Tcmbank
TCMBANKIN000059TCMBANKIN020693TCMBANKIN051780TCMBANKIN043390TCMBANKIN019143
Etcm Ingredient
Ginkgolic acidginkgoic acid
Itcmdb Generated
ITX-INGREDIENT-2EC53F48C99DITX-INGREDIENT-47014E8F4970ITX-INGREDIENT-BC3DE5327785ITX-INGREDIENT-38C2BDC57BE5

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.56808
Jx
2.20481
Jy
2.2507
Bic
0.7504
Cic
0.89134
Phi
9.43605
Sic
0.80012
Log D
4.804
Sc 0
22
Sc 1
22
Sc 2
26
Type
Other ingredients
Alog P
6.277
Chi 0
16.2089
Chi 1
10.6639
Chi 2
8.46028
In Ch I
InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7-
Mol Wt
346.511
Pmi X
77.0874
Cas Id
22910-60-7
Energy
18.15
Sc 3 C
4
Sc 3 P
30
Smiles
CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)Oc1(O[H])c(C(=O)O[H])c(C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c([H])c1[H]
Zagreb
96
37 Flag
37
Chi 3 C
0.84681
Chi 3 P
6.13404
Chi V 0
13.5534
Chi V 1
8.35584
Chi V 2
5.68293
C Count
22
Kappa 1
20.0454
Kappa 2
12.426
Kappa 3
8.44444
Mol Log P
6.500100000000008
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
91.279
Chi 3 Ch
0
Dipole X
11.0625
Dipole Y
4.31389
Dipole Z
0.00034
Iac Mean
1.24242
In Ch Ikey
YXHVCZZLWZYHSA-FPLPWBNLSA-N
Is Chiral
0
Ob Score
20.1818047420.18180520.182
Suppress
01
Tcm Name
都咸子;白果叶(银杏叶);白果
Chi V 3 C
0.27475
Chi V 3 P
3.80054
Es Sum D O
11.153
Es Sum T N
0
E Adj Equ
238.196
E Adj Mag
296.423
Hba Count
1
Hbd Count
1
Iac Total
62.1214
Jurs Rasa
0.78457
Jurs Rncg
0.20231
Jurs Rncs
7.54367
Jurs Rpcg
0.63997
Jurs Rpcs
6.6465
Jurs Rpsa
0.21542
Jurs Sasa
574.434
Jurs Tasa
450.688
Jurs Tpsa
123.746
Num Atoms
22
Num Bonds
22
Num Rings
1
Shadow Xy
97.4052
Shadow Xz
63.4897
Shadow Yz
22.2659
Shadow Nu
6.45932
Tcm Name2
DU XIAN ZI;BAI GUO YE;BAI GUO
V Adj Equ
212.717
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/3349.mol2
Reference
4, 658, 4098, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
11.8739
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
18.767
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.5987
Kappa 2 Am
11.1617
Kappa 3 Am
7.40888
Num Hdonors
2
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
1
Es Count T N
0
Es Sum Aa Ch
4.91
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.627
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.485
Es Sum Dss C
-1.056
Es Sum S Ch3
2.22
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-526.129
Jurs Dpsa 3
63.7143
Jurs Fnsa 1
0.95795
Jurs Fnsa 2
-1.70485
Jurs Fnsa 3
-0.10364
Jurs Fpsa 1
0.04204
Jurs Fpsa 2
0.01924
Jurs Fpsa 3
0.00727
Jurs Pnsa 1
550.282
Jurs Pnsa 2
-979.323
Jurs Pnsa 3
-59.5329
Jurs Ppsa 1
24.1526
Jurs Ppsa 3
4.18141
Jurs Wnsa 1
316.101
Jurs Wnsa 2
-562.557
Jurs Wnsa 3
-34.1977
Jurs Wpsa 1
13.8741
Jurs Wpsa 3
2.40194
Num Pi Bonds
0
Tcm Name En
Common Cashew Fruit;Ginkgo Leaf;Ginkgo Nut
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)
Admet Psa 2 D
58.931
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
10.057
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
3
Num H Donors
2
Admet Alog P98
6.277
Admet Ext Ppb
3.48418
Drug Likeness
0.298
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
2
Es Count Dss C
1
Es Count S Ch3
1
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
28
Num Ring Bonds
6
Organic Count
22
Rad Of Gyration
4.75802
Shadow Xyfrac
0.53571
Shadow Xzfrac
0.85
Shadow Yzfrac
0.791
Strain Energy
18.55
Es Count Ss Ch2
9
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
304.204
Molecular Sasa
577.909
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
21.9652
Shadow Ylength
8.27776
Shadow Zlength
3.40054
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Admet Bbb Level
4
Isomeric Smiles
CCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Molecular Savol
499.908
Molecule Weight
346.56364.49
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.043891
Admet Solubility
-4.816
Canonical Smiles
CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Herb Alias Names
Ginkgolic acid22910-60-7Ginkgolic acid C15:1Ginkgolic acid IGingkolic Acid2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid6-[(8Z)-Pentadecenyl]-salicylic acidRomanicardic acidCHEBI:5354
Minimized Energy
-0.4
Molecular Weight
304.200346.250
Molecular Volume
269.94
Molecular Weight
304.424346.5346.5 g/mol
Molecule Formula
C19H28O3|C22H34O3
Num Macro Chains
0
Molecular Formula
C19H28O3C22H34O3
Molecular Formula
C19H28O3C22H34O3
Molecular Formula
C22H34O3
Num Rotatable Bonds
14
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2439.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
11
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-6.554
Admet Ext Hepatotoxic
-6.03905
Admet Unknown Alog P98
0
Molecular Surface Area
347.94
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
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.198
Admet Ext Ppb Applicability#Md
12.4417
Fda Maximum Daily Dose (Fdamdd)
0.0180.019
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.542
Admet Ext Ppb Applicability#Mdpvalue
0.031492
Molecular Fractional Polar Surface Area
0.165
Admet Ext Hepatotoxic Applicability#Md
11.9786
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000176
Quantitative Estimate Of Drug Likeness（Qed）
0.2980.429