ITCMDBv1
IngredientID 20970

Gyrophoric acid

C24H20O10

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 7Links: 9
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20970
Core Entity Id
26493
Source Entity Count
1
Preferred Name
Gyrophoric acid
Name En
Pubchem Id
135728
Smiles Canonical
CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O)O)O)O
Molecular Formula
C24H20O10
Molecular Weight
468.4140
Inchikey
ATQPZSQVWCPVGV-UHFFFAOYSA-N
Inchi
InChI=1S/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30)
Isomeric Smiles
CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
3.5709
Num H Donors
5
Num H Acceptors
9
Num Rotatable Bonds
5
Drug Likeness
0.2750
Polar Surface Area
170.8200
Molecular Volume
346.0800
Alogp
4.8140

Names

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

Name
Gyrophoric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gyrophoric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gyrophoric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gyrophoric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
石花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
4-(4-(2,4-DIHYDROXY-6-METHYLBENZOYL)OXY-2-HYDROXY-6-METHYLBENZOYL)OXY-2-HYDROXY-6-METHYLBENZOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
548-89-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
548-89-0
Role
alias
Source
HERB_v2
Preferred
No
Name
BAQ44A6C6H
Role
alias
Source
itcmdb_public
Preferred
No
Name
BAQ44A6C6H
Role
alias
Source
HERB_v2
Preferred
No
Name
GYROPHORICACID
Role
alias
Source
HERB_v2
Preferred
No
Name
GYROPHORICACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 646006
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC646006
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-BAQ44A6C6H
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-BAQ44A6C6H
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Resorcylic acid, 6-methyl-, 4-(6-methyl-beta-resorcylate) 4-(6-methyl-beta-resorcylate)
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Resorcylic acid, 6-methyl-, 4-(6-methyl-beta-resorcylate) 4-(6-methyl-beta-resorcylate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
starbld0009598
Role
alias
Source
itcmdb_public
Preferred
No
Name
starbld0009598
Role
alias
Source
HERB_v2
Preferred
No
Name
gyrophoricacid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

石花SHI HUA4-(4-(2,4-DIHYDROXY-6-METHYLBENZOYL)OXY-2-HYDROXY-6-METHYLBENZOYL)OXY-2-HYDROXY-6-METHYLBENZOIC ACID4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoic acid548-89-0BAQ44A6C6HGYROPHORICACIDNSC 646006NSC646006UNII-BAQ44A6C6Hbeta-Resorcylic acid, 6-methyl-, 4-(6-methyl-beta-resorcylate) 4-(6-methyl-beta-resorcylate)starbld0009598

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028730
Npass
NPC12305
Tcmid
310559184
Pub Chem
135728
Tcmbank
TCMBANKIN032620TCMBANKIN045813
Etcm Ingredient
Gyrophoric acid
Itcmdb Generated
ITX-INGREDIENT-487691FB7E24ITX-INGREDIENT-7818111AC4B0

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.01307
Jx
1.77965
Jy
1.87736
Bic
0.53949
Cic
2.07439
Phi
7.1463
Sic
0.59225
Log D
3.313
Sc 0
34
Sc 1
36
Sc 2
53
Alog P
4.814
Chi 0
25.3171
Chi 1
15.8828
Chi 2
15.5172
In Ch I
InChI=1S/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30)
Mol Wt
468.4140000000002
Pmi X
167.003
Energy
60.64
Sc 3 C
15
Sc 3 P
68
Smiles
CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O)O)O)O
Zagreb
178
Chi 3 C
3.2492
Chi 3 P
11.8053
Chi V 0
18.2414
Chi V 1
9.761
Chi V 2
7.50958
Kappa 1
28.5694
Kappa 2
12.0299
Kappa 3
6.86505
Mol Log P
3.570860000000005
Sc 3 Ch
0
Alog P Mr
117.326
Chi 3 Ch
0
Dipole X
2.96275
Dipole Y
6.17708
Dipole Z
0.0013
Iac Mean
1.50124
In Ch Ikey
ATQPZSQVWCPVGV-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
石花
Chi V 3 C
1.15375
Chi V 3 P
4.91912
Es Sum D O
36.291
Es Sum T N
0
E Adj Equ
529.358
E Adj Mag
713.16
Hba Count
5
Hbd Count
4
Iac Total
81.067
Jurs Rasa
0.52868
Jurs Rncg
0.10627
Jurs Rncs
5.44284
Jurs Rpcg
0.18235
Jurs Rpcs
1.54152
Jurs Rpsa
0.47131
Jurs Sasa
676.59
Jurs Tasa
357.7
Jurs Tpsa
318.89
Num Atoms
34
Num Bonds
36
Num Rings
3
Shadow Xy
131.615
Shadow Xz
64.7342
Shadow Yz
25.631
Shadow Nu
6.61709
Tcm Name2
SHI HUA
V Adj Equ
388.93
V Adj Mag
444.235
Mol2 Path
/TCM_database/2003_3d_all/3696.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
6.85086
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
48.829
Es Sum Ss O
10.377
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
25.0212
Kappa 2 Am
9.71074
Kappa 3 Am
5.32458
Num Hdonors
5
Num Chains
13
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
6.745
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.305
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-3.294
Es Sum S Ch3
4.354
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-504.14
Jurs Dpsa 3
116.559
Jurs Fnsa 1
0.87255
Jurs Fnsa 2
-2.96251
Jurs Fnsa 3
-0.15308
Jurs Fpsa 1
0.12744
Jurs Fpsa 2
0.21014
Jurs Fpsa 3
0.01919
Jurs Pnsa 1
590.365
Jurs Pnsa 2
-2004.4
Jurs Pnsa 3
-103.57
Jurs Ppsa 1
86.2249
Jurs Ppsa 3
12.9894
Jurs Wnsa 1
399.435
Jurs Wnsa 2
-1356.16
Jurs Wnsa 3
-70.0742
Jurs Wpsa 1
58.3389
Jurs Wpsa 3
8.78852
Num Pi Bonds
0
Admet Psa 2 D
173.84
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
5
Es Count Ss O
2
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
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
5
Admet Alog P98
4.814
Admet Ext Ppb
-2.99618
Drug Likeness
0.275
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
12
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
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
9
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
18
Organic Count
34
Rad Of Gyration
4.76701
Shadow Xyfrac
0.62191
Shadow Xzfrac
0.84365
Shadow Yzfrac
0.80141
Strain Energy
51.56
Es Count Ss Ch2
0
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
468.106
Molecular Sasa
661.053
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
22.5329
Shadow Ylength
9.39197
Shadow Zlength
3.40525
Admet Bbb Level
4
Isomeric Smiles
CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O)O)O)O
Molecular Savol
589.931
Num Atom Classes
34
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.1642
Admet Solubility
-5.962
Canonical Smiles
CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)O)O)O)O)O
Herb Alias Names
548-89-0GYROPHORICACIDNSC646006BAQ44A6C6H4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoic acidUNII-BAQ44A6C6H4-(4-(2,4-DIHYDROXY-6-METHYLBENZOYL)OXY-2-HYDROXY-6-METHYLBENZOYL)OXY-2-HYDROXY-6-METHYLBENZOIC ACIDbeta-Resorcylic acid, 6-methyl-, 4-(6-methyl-beta-resorcylate) 4-(6-methyl-beta-resorcylate)NSC 646006starbld0009598
Minimized Energy
9.08
Molecular Weight
468.110
Molecular Volume
346.08
Molecular Weight
468.4 g/mol
Num Macro Chains
0
Molecular Formula
C24H20O10
Molecular Formula
C24H20O10
Molecular Formula
C24H20O10
Num Rotatable Bonds
5
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
34
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
7
Molecular Polar Sasa
286.738
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-4.376
Admet Ext Hepatotoxic
3.73036
Admet Unknown Alog P98
0
Molecular Surface Area
455.11
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
170.82
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.433
Admet Ext Ppb Applicability#Md
11.5756
Fda Maximum Daily Dose (Fdamdd)
0.934
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.9268
Admet Ext Ppb Applicability#Mdpvalue
0.218685
Molecular Fractional Polar Surface Area
0.375
Admet Ext Hepatotoxic Applicability#Md
9.19711
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.360507
Quantitative Estimate Of Drug Likeness（Qed）
0.275