Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 13Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16112
- Core Entity Id
- 21078
- Source Entity Count
- 1
- Preferred Name
- Dalbergin
- Name En
- Pubchem Id
- 442768
- Smiles Canonical
- COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O
- Molecular Formula
- C16H12O4
- Molecular Weight
- 268.2680
- Inchikey
- AZELSOYQOIUPBZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3
- Isomeric Smiles
- COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O
- Cas Id
- Ob Score
- 78.1844
- Mol Logp
- 3.1742
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7250
- Polar Surface Area
- 55.7600
- Molecular Volume
- 199.6200
- Alogp
- 3.1200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dalbergin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dalbergin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dalbergin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dalbergin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
dalbergin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-4-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-4-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-4-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
482-83-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
482-83-7
Role
alias
Source
HERB_v2
Preferred
No
Name
482-83-7
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxy-7-methoxy-4-phenyl-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxy-7-methoxy-4-phenylcoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxy-7-methoxy-4-phenylcoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-7-methoxy-4-phenyl-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-7-methoxy-4-phenyl-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-7-methoxy-4-phenyl-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-7-methoxy-4-phenyl-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-hydroxy-7-methoxy-4-phenyl-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-7-methoxy-4-phenylchromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-7-methoxy-4-phenylchromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9DDQ
Role
alias
Source
TCMBank
Preferred
No
Name
AK396227
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015856200
Role
alias
Source
TCMBank
Preferred
No
Name
AZELSOYQOIUPBZ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
C-54609
Role
alias
Source
TCMBank
Preferred
No
Name
C10414
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4308
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4308
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4308
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1829658
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8D4059
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60331943
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60331943
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60331943
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dalbergin
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0660660
Role
alias
Source
TCMBank
Preferred
No
Name
KB-248863
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12100003
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00075721
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00075721
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00075721
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL620349
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL620349
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL620349
Role
alias
Source
HERB_v2
Preferred
No
Name
ST50308886
Role
alias
Source
TCMBank
Preferred
No
Name
ST5308886
Role
alias
Source
TCMBank
Preferred
No
Name
TC-071472
Role
alias
Source
TCMBank
Preferred
No
Name
ZB015167
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00899783
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC899783
Role
alias
Source
TCMBank
Preferred
No
Name
河岸黄檀
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE AN HUANG TAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Riparian Rosewood*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-4-phenyl-482-83-76-Hydroxy-7-methoxy-4-phenyl-chromen-2-one6-Hydroxy-7-methoxy-4-phenylcoumarin6-hydroxy-7-methoxy-4-phenyl-2-chromenone6-hydroxy-7-methoxy-4-phenyl-2H-chromen-2-one6-hydroxy-7-methoxy-4-phenyl-coumarin6-hydroxy-7-methoxy-4-phenylchromen-2-oneAC1L9DDQAK396227AKOS015856200AZELSOYQOIUPBZ-UHFFFAOYSA-NC-54609C10414CHEBI:4308CHEMBL1829658CTK8D4059DTXSID60331943FT-0660660KB-248863LMPK12100003MFCD00075721SCHEMBL620349ST50308886ST5308886TC-071472ZB015167ZINC00899783ZINC899783河岸黄檀HE AN HUANG TANRiparian Rosewood*
Cross References
Trusted external identifiers retained for this final record.
Cas
482-83-7
Herb
HBIN022587
Npass
NPC91492
Tcmid
4608
Tcmsp
MOL002966
Sym Map
SMIT01370SMIT05113
Tcm Id
1981719818222055193
Pub Chem
442768
Tcmbank
TCMBANKIN003382TCMBANKIN052670
Etcm Ingredient
Dalbergin
Itcmdb Generated
ITX-INGREDIENT-A9A717844ECFITX-INGREDIENT-BA2D52277CEF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78418
Jx
2.12464
Jy
2.21116
Bic
0.77119
Cic
0.53774
Phi
3.19667
Sic
0.87557
Log D
3.104
Sc 0
20
Sc 1
22
Sc 2
31
Alog P
3.12
Chi 0
14.1125
Chi 1
9.68587
Chi 2
8.67947
In Ch I
InChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3
Mol Wt
268.268
Pmi X
148.457
Energy
33.74
Sc 3 C
7
Sc 3 P
42
Smiles
COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O
Zagreb
106
Chi 3 C
1.29654
Chi 3 P
7.36898
Chi V 0
10.7908
Chi V 1
6.09108
Chi V 2
4.36535
Kappa 1
14.9174
Kappa 2
6.40582
Kappa 3
3.12244
Mol Log P
3.174200000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
74.158
Chi 3 Ch
0
Dipole X
-0.48001
Dipole Y
-5.45708
Dipole Z
0.00137
Iac Mean
1.40563
In Ch Ikey
AZELSOYQOIUPBZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
78.18438062
Suppress
1
Tcm Name
河岸黄檀
Admet Bbb
-0.076
Chi V 3 C
0.45818
Chi V 3 P
3.12877
Es Sum D O
11.692
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
3
Hbd Count
1
Iac Total
44.9804
Jurs Rasa
0.67422
Jurs Rncg
0.22778
Jurs Rncs
10.7387
Jurs Rpcg
0.42958
Jurs Rpcs
4.25403
Jurs Rpsa
0.32577
Jurs Sasa
439.545
Jurs Tasa
296.353
Jurs Tpsa
143.192
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
76.8884
Shadow Xz
37.9117
Shadow Yz
27.5353
Shadow Nu
3.95651
Tcm Name2
HE AN HUANG TAN
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/1889.mol2
Reference
6, 658, 4716
Chi V 3 Ch
0
Dipole Mag
5.47814
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
9.904
Es Sum Ss O
10.201
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7481
Kappa 2 Am
5.01512
Kappa 3 Am
2.30899
Num Hdonors
1
Num Chains
4
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
12.526
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.201
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.42
Es Sum Dss C
0.276
Es Sum S Ch3
1.444
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-167.587
Jurs Dpsa 3
58.46
Jurs Fnsa 1
0.69063
Jurs Fnsa 2
-1.08598
Jurs Fnsa 3
-0.11429
Jurs Fpsa 1
0.30936
Jurs Fpsa 2
0.20961
Jurs Fpsa 3
0.01871
Jurs Pnsa 1
303.566
Jurs Pnsa 2
-477.336
Jurs Pnsa 3
-50.2355
Jurs Ppsa 1
135.979
Jurs Ppsa 3
8.22451
Jurs Wnsa 1
133.431
Jurs Wnsa 2
-209.811
Jurs Wnsa 3
-22.0808
Jurs Wpsa 1
59.769
Jurs Wpsa 3
3.61504
Num Pi Bonds
0
Tcm Name En
Riparian Rosewood*
Admet Psa 2 D
55.976
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
1
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
4
Num H Donors
1
Admet Alog P98
3.12
Admet Ext Ppb
1.88333
Drug Likeness
0.725
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
2.77364
Shadow Xyfrac
0.5643
Shadow Xzfrac
0.82843
Shadow Yzfrac
0.79956
Strain Energy
33.37
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
268.074
Molecular Sasa
450.326
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.456
Shadow Ylength
10.1259
Shadow Zlength
3.40096
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O
Molecular Savol
401.316
Molecule Weight
268.28
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.416661
Admet Solubility
-4.018
Canonical Smiles
COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O
Herb Alias Names
482-83-76-Hydroxy-7-methoxy-4-phenylcoumarin6-hydroxy-7-methoxy-4-phenyl-2H-chromen-2-one6-hydroxy-7-methoxy-4-phenylchromen-2-one2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-4-phenyl-CHEBI:4308DTXSID60331943MFCD00075721SCHEMBL620349
Minimized Energy
0.37
Molecular Weight
268.070
Molecular Volume
199.62
Molecular Weight
268.26 g/mol
Molecule Formula
C16H12O4
Num Macro Chains
0
Molecular Formula
C16H12O4
Molecular Formula
C16H12O4
Molecular Formula
C16H12O4
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1370.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.52
Admet Ext Hepatotoxic
-0.153789
Admet Unknown Alog P98
0
Molecular Surface Area
259.27
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.202
Admet Ext Ppb Applicability#Md
12.1384
Fda Maximum Daily Dose (Fdamdd)
0.487
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.4644
Admet Ext Ppb Applicability#Mdpvalue
0.068779
Molecular Fractional Polar Surface Area
0.215
Admet Ext Hepatotoxic Applicability#Md
11.4423
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001055
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001383
Quantitative Estimate Of Drug Likeness（Qed）
0.725