Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23853
- Core Entity Id
- 29698
- Source Entity Count
- 1
- Preferred Name
- Koparin
- Name En
- Pubchem Id
- 5318834
- Smiles Canonical
- COC1=C(C(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)O
- Molecular Formula
- C16H12O6
- Molecular Weight
- 300.2660
- Inchikey
- SMOFGXHPWCTYQD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O6/c1-21-12-5-4-9(15(19)16(12)20)11-7-22-13-6-8(17)2-3-10(13)14(11)18/h2-7,17,19-20H,1H3
- Isomeric Smiles
- COC1=C(C(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)O
- Cas Id
- 65048-75-1
- Ob Score
- 2.2370
- Mol Logp
- 2.5854
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6290
- Polar Surface Area
- 96.2200
- Molecular Volume
- 215.7400
- Alogp
- 2.1240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Koparin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Koparin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Koparin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Koparin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Koparin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-(2,3-dihydroxy-4-methoxy-phenyl)-7-hydroxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2,3-dihydroxy-4-methoxy-phenyl)-7-hydroxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
65048-75-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
65048-75-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:197023
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:197023
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1354502
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1354502
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00095474-01
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL5723673
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5723673
Role
alias
Source
itcmdb_public
Preferred
No
Name
SDCCGMLS-0066413.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000238
Role
alias
Source
HERB_v2
Preferred
No
Name
SPBio_000238
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000238
Role
alias
Source
itcmdb_public
Preferred
No
Name
SPECTRUM200422
Role
alias
Source
HERB_v2
Preferred
No
Name
SPECTRUM200422
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM200422
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_000299
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum2_000299
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000299
Role
alias
Source
itcmdb_public
Preferred
No
Name
koparin
Role
alias
Source
TCMBank
Preferred
No
Name
降真香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG ZHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Odorate Rosewood ;Dalbergia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.化瘀止血药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
stasis-resolving hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-(2,3-dihydroxy-4-methoxy-phenyl)-7-hydroxy-chromen-4-one3-(2,3-dihydroxy-4-methoxy-phenyl)-7-hydroxy-chromone3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxy-4-chromenone3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxy-4H-chromen-4-one3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxychromen-4-one65048-75-1CHEBI:197023CHEMBL1354502NCGC00095474-01SCHEMBL5723673SDCCGMLS-0066413.P001SPBio_000238SPECTRUM200422Spectrum2_000299降真香JIANG ZHEN XIANGOdorate Rosewood ;Dalbergia7.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
65048-75-1
Herb
HBIN032244
Npass
NPC195763
Tcmid
12256
Tcmsp
MOL002987
Sym Map
SMIT05133
Tcm Id
20252
Pub Chem
5318834
Tcmbank
TCMBANKIN028503TCMBANKIN051345
Etcm Ingredient
Koparin
Itcmdb Generated
ITX-INGREDIENT-D3D4DDDE32DCITX-INGREDIENT-2BA623891A69
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60693
Jx
2.00369
Jy
2.10629
Bic
0.72138
Cic
0.85249
Phi
3.61229
Sic
0.80883
Log D
1.764
Sc 0
22
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
2.124
Chi 0
15.853
Chi 1
10.5241
Chi 2
9.57024
In Ch I
InChI=1S/C16H12O6/c1-21-12-5-4-9(15(19)16(12)20)11-7-22-13-6-8(17)2-3-10(13)14(11)18/h2-7,17,19-20H,1H3
Mol Wt
300.266
Pmi X
79.1203
Cas Id
65048-75-1
Energy
36.32
Sc 3 C
9
Sc 3 P
49
Smiles
COC1=C(C(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)O
Zagreb
118
Chi 3 C
1.6076
Chi 3 P
8.71827
Chi V 0
11.5305
Chi V 1
6.36453
Chi V 2
4.67156
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.16534
Mol Log P
2.585400000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
77.285
Chi 3 Ch
0
Dipole X
-0.4108
Dipole Y
-3.13148
Dipole Z
-0.00017
Iac Mean
1.48365
In Ch Ikey
SMOFGXHPWCTYQD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
2.2372.2374072.237407039
Suppress
0
Tcm Name
降真香
Admet Bbb
-1.042
Chi V 3 C
0.57172
Chi V 3 P
3.38246
Es Sum D O
12.492
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
3
Iac Total
50.4444
Jurs Rasa
0.60341
Jurs Rncg
0.16549
Jurs Rncs
8.5824
Jurs Rpcg
0.20849
Jurs Rpcs
1.46036
Jurs Rpsa
0.39658
Jurs Sasa
455.505
Jurs Tasa
274.857
Jurs Tpsa
180.648
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
82.2624
Shadow Xz
45.328
Shadow Yz
18.3941
Shadow Nu
4.70116
Tcm Name2
JIANG ZHEN XIANG
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/4723.mol2;/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/降香/3D/koparin.mol2
Reference
716
Chi V 3 Ch
0
Dipole Mag
3.1583
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
29.289
Es Sum Ss O
10.217
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5816
Kappa 2 Am
5.45006
Kappa 3 Am
2.38341
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.011
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.238
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.171
Es Sum Dss C
-0.297
Es Sum S Ch3
1.352
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-160.36
Jurs Dpsa 3
75.8771
Jurs Fnsa 1
0.67602
Jurs Fnsa 2
-1.47392
Jurs Fnsa 3
-0.14475
Jurs Fpsa 1
0.32397
Jurs Fpsa 2
0.30753
Jurs Fpsa 3
0.02183
Jurs Pnsa 1
307.933
Jurs Pnsa 2
-671.377
Jurs Pnsa 3
-65.9326
Jurs Ppsa 1
147.573
Jurs Ppsa 3
9.94447
Jurs Wnsa 1
140.265
Jurs Wnsa 2
-305.816
Jurs Wnsa 3
-30.0327
Jurs Wpsa 1
67.2201
Jurs Wpsa 3
4.52976
Num Pi Bonds
0
Tcm Name En
Odorate Rosewood ;Dalbergia
Level1 Name
7.止血药(25-26)
Level2 Name
2.化瘀止血药(5-5)
Admet Psa 2 D
97.607
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
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
6
Num H Donors
3
Admet Alog P98
2.124
Admet Ext Ppb
-1.5808
Drug Likeness
0.629
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
6
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.62028
Shadow Xyfrac
0.73402
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.7716
Strain Energy
33.54
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
300.063
Molecular Sasa
469.597
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.991
Shadow Ylength
7.00829
Shadow Zlength
3.4015
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)O
Molecular Savol
419.58
Molecule Weight
300.28
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.76374
Admet Solubility
-2.954
Canonical Smiles
COC1=C(C(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)O
Herb Alias Names
65048-75-13-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxychromen-4-one3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxy-4H-chromen-4-oneSpectrum2_000299SPECTRUM200422SPBio_000238SCHEMBL5723673CHEMBL1354502CHEBI:197023
Minimized Energy
2.78
Molecular Weight
300.060
Molecular Volume
215.74
Molecular Weight
300.26
Num Macro Chains
0
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.334
Admet Ext Hepatotoxic
1.0976
Admet Unknown Alog P98
0
Molecular Surface Area
282.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.345
Admet Ext Ppb Applicability#Md
10.0896
Fda Maximum Daily Dose (Fdamdd)
0.333
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6198
Admet Ext Ppb Applicability#Mdpvalue
0.882073
Molecular Fractional Polar Surface Area
0.34
Admet Ext Hepatotoxic Applicability#Md
8.5296
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00657
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.691284
Quantitative Estimate Of Drug Likeness（Qed）
0.629