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Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27890
- Core Entity Id
- 34185
- Source Entity Count
- 1
- Preferred Name
- Nordalbergin
- Name En
- Pubchem Id
- 5320203
- Smiles Canonical
- C1=CC=C(C=C1)C2=CC(=O)OC3=CC(=C(C=C23)O)O
- Molecular Formula
- C15H10O4
- Molecular Weight
- 254.2410
- Inchikey
- TZRNJQYCOSMOJS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O4/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,16-17H
- Isomeric Smiles
- C1=CC=C(C=C1)C2=CC(=O)OC3=CC(=C(C=C23)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8712
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5170
- Polar Surface Area
- 66.7600
- Molecular Volume
- 180.7600
- Alogp
- 2.8940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nordalbergin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nordalbergin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nordalbergin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nordalbergin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nordalbergin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H-1-Benzopyran-2-one, 6,7-dihydroxy-4-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 6,7-dihydroxy-4-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 6,7-dihydroxy-4-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
482-82-6
Role
alias
Source
HERB_v2
Preferred
No
Name
482-82-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
482-82-6
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dihydroxy-4-phenyl-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dihydroxy-4-phenyl-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dihydroxy-4-phenyl-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dihydroxy-4-phenylcoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dihydroxy-4-phenylcoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dihydroxy-4-phenylcoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-dihydroxy-4-phenylchromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dihydroxy-4-phenylchromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-dihydroxy-4-phenylchromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6606AB
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZ6F
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-17714
Role
alias
Source
TCMBank
Preferred
No
Name
AK-94187
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015955887
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-54286
Role
alias
Source
TCMBank
Preferred
No
Name
AX8145455
Role
alias
Source
TCMBank
Preferred
No
Name
BBL028154
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-1841
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50327653
Role
alias
Source
TCMBank
Preferred
No
Name
BG00612276
Role
alias
Source
TCMBank
Preferred
No
Name
C-54634
Role
alias
Source
TCMBank
Preferred
No
Name
CBDivE_012029
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1255818
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1255818
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1255818
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK8B6766
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40415775
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40415775
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40415775
Role
alias
Source
itcmdb_public
Preferred
No
Name
FT-0698463
Role
alias
Source
TCMBank
Preferred
No
Name
KB-247408
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12100008
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2789154119
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00075837
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00075837
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00075837
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-000-847-865
Role
alias
Source
TCMBank
Preferred
No
Name
Nordalbergin
Role
alias
Source
TCMBank
Preferred
No
Name
OR351005
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_012343
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_012343
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_012343
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1706321
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000195708
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000195708-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST50309010
Role
alias
Source
TCMBank
Preferred
No
Name
STL372186
Role
alias
Source
TCMBank
Preferred
No
Name
TC-143031
Role
alias
Source
TCMBank
Preferred
No
Name
TZRNJQYCOSMOJS-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZB009400
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC186764
Role
alias
Source
TCMBank
Preferred
No
Name
降真香(降香)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG ZHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Odorate Rosewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H-1-Benzopyran-2-one, 6,7-dihydroxy-4-phenyl-482-82-66,7-Dihydroxy-4-phenyl-2H-chromen-2-one6,7-Dihydroxy-4-phenylcoumarin6,7-dihydroxy-4-phenylchromen-2-one6606ABAC1NSZ6FAJ-17714AK-94187AKOS015955887ANW-54286AX8145455BBL028154BB_NC-1841BDBM50327653BG00612276C-54634CBDivE_012029CHEMBL1255818CTK8B6766DTXSID40415775FT-0698463KB-247408LMPK12100008MCULE-2789154119MFCD00075837MolPort-000-847-865OR351005Oprea1_012343SCHEMBL1706321SR-01000195708SR-01000195708-1ST50309010STL372186TC-143031TZRNJQYCOSMOJS-UHFFFAOYSA-NZB009400ZINC186764降真香(降香)JIANG ZHEN XIANGOdorate Rosewood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037315
Npass
NPC38874
Tcmid
15724
Sym Map
SMIT01539
Tcm Id
185662229
Pub Chem
5320203
Tcmbank
TCMBANKIN023948TCMBANKIN052669
Etcm Ingredient
Nordalbergin
Itcmdb Generated
ITX-INGREDIENT-45E77D710B7FITX-INGREDIENT-2AE4306D4BAC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57661
Jx
2.15849
Jy
2.23574
Bic
0.73623
Cic
0.67131
Phi
2.7565
Sic
0.84196
Log D
2.785
Sc 0
19
Sc 1
21
Sc 2
30
Type
Other ingredients
Alog P
2.894
Chi 0
13.4054
Chi 1
9.14786
Chi 2
8.48842
In Ch I
InChI=1S/C15H10O4/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,16-17H
Mol Wt
254.241
Pmi X
148.14
Energy
34.02
Sc 3 C
7
Sc 3 P
40
Smiles
C1=CC=C(C=C1)C2=CC(=O)OC3=CC(=C(C=C23)O)O
Zagreb
102
Chi 3 C
1.36557
Chi 3 P
7.08031
Chi V 0
9.82972
Chi V 1
5.70232
Chi V 2
4.18221
Kappa 1
13.9592
Kappa 2
5.78
Kappa 3
2.88
Mol Log P
2.871200000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
69.388
Chi 3 Ch
0
Dipole X
-1.89443
Dipole Y
-5.04892
Dipole Z
0.00103
Iac Mean
1.41582
In Ch Ikey
TZRNJQYCOSMOJS-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
降真香(降香)
Admet Bbb
-0.333
Chi V 3 C
0.4638
Chi V 3 P
2.92446
Es Sum D O
11.562
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
2
Hbd Count
2
Iac Total
41.0588
Jurs Rasa
0.58353
Jurs Rncg
0.22611
Jurs Rncs
10.7085
Jurs Rpcg
0.46095
Jurs Rpcs
4.56468
Jurs Rpsa
0.41646
Jurs Sasa
416.383
Jurs Tasa
242.975
Jurs Tpsa
173.408
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
72.0339
Shadow Xz
34.5018
Shadow Yz
27.5485
Shadow Nu
3.6343
Tcm Name2
JIANG ZHEN XIANG
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/6365.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.39262
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
19.045
Es Sum Ss O
5.032
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7999
Kappa 2 Am
4.43848
Kappa 3 Am
2.08303
Num Hdonors
2
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
11.927
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.076
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.369
Es Sum Dss C
0.151
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-252.145
Jurs Dpsa 3
66.7972
Jurs Fnsa 1
0.80278
Jurs Fnsa 2
-1.27166
Jurs Fnsa 3
-0.1471
Jurs Fpsa 1
0.19721
Jurs Fpsa 2
0.12453
Jurs Fpsa 3
0.01332
Jurs Pnsa 1
334.264
Jurs Pnsa 2
-529.495
Jurs Pnsa 3
-61.2481
Jurs Ppsa 1
82.1189
Jurs Ppsa 3
5.54919
Jurs Wnsa 1
139.182
Jurs Wnsa 2
-220.473
Jurs Wnsa 3
-25.5026
Jurs Wpsa 1
34.1929
Jurs Wpsa 3
2.31058
Num Pi Bonds
0
Tcm Name En
Odorate Rosewood
Admet Psa 2 D
67.861
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
1
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
2
Admet Alog P98
2.894
Admet Ext Ppb
1.12648
Drug Likeness
0.517
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
0
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
10
Num Ring Bonds
17
Organic Count
19
Rad Of Gyration
2.75695
Shadow Xyfrac
0.57526
Shadow Xzfrac
0.82078
Shadow Yzfrac
0.79956
Strain Energy
33.3
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
254.058
Molecular Sasa
423.776
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3599
Shadow Ylength
10.1309
Shadow Zlength
3.4009
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C(C=C1)C2=CC(=O)OC3=CC(=C(C=C23)O)O
Molecular Savol
379.63
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.07706
Admet Solubility
-3.483
Canonical Smiles
C1=CC=C(C=C1)C2=CC(=O)OC3=CC(=C(C=C23)O)O
Herb Alias Names
482-82-66,7-Dihydroxy-4-phenyl-2H-chromen-2-one6,7-dihydroxy-4-phenylchromen-2-one6,7-Dihydroxy-4-phenylcoumarinMFCD00075837CHEMBL1255818DTXSID404157752H-1-Benzopyran-2-one, 6,7-dihydroxy-4-phenyl-Oprea1_012343
Minimized Energy
0.72
Molecular Weight
254.060
Molecular Volume
180.76
Molecular Weight
254.24 g/mol
Molecule Formula
C15H10O4
Num Macro Chains
0
Molecular Formula
C15H10O4
Molecular Formula
C15H10O4
Molecular Formula
C15H10O4
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.982
Admet Ext Hepatotoxic
0.926629
Admet Unknown Alog P98
0
Molecular Surface Area
235.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.284
Admet Ext Ppb Applicability#Md
12.1509
Fda Maximum Daily Dose (Fdamdd)
0.527
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.6402
Admet Ext Ppb Applicability#Mdpvalue
0.066744
Molecular Fractional Polar Surface Area
0.283
Admet Ext Hepatotoxic Applicability#Md
10.2687
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.042186
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.048555
Quantitative Estimate Of Drug Likeness（Qed）
0.517