Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 10Target: 12Links: 34
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28675
- Core Entity Id
- 35059
- Source Entity Count
- 1
- Preferred Name
- Oroxylin a
- Name En
- Pubchem Id
- 5320315
- Smiles Canonical
- COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- LKOJGSWUMISDOF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3
- Isomeric Smiles
- COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)O
- Cas Id
- 480-11-5
- Ob Score
- 41.3676
- Mol Logp
- 2.8798
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7560
- Polar Surface Area
- 75.9900
- Molecular Volume
- 206.4800
- Alogp
- 2.6360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oroxylin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oroxylin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oroxylin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oroxylin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
红柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
480-11-5
Role
alias
Source
HERB_v2
Preferred
No
Name
480-11-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-6-methoxy-2-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-6-methoxy-2-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-6-methoxy-2-phenyl-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-6-methoxy-2-phenyl-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-6-methoxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-6-methoxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-6-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-6-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxybaicalein
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxybaicalein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oroxylin
Role
alias
Source
HERB_v2
Preferred
No
Name
Oroxylin
Role
alias
Source
itcmdb_public
Preferred
No
Name
baicalein 6-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
baicalein 6-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
黄芩;柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Bupleurum scorzonerifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Scutellaria baicalensis;Radix Bupleuri
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
川黄芩;丽江黄芩;甘肃黄芩;滇黄芩;黏毛黄芩;黄苓;木蝴蝶树皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN HUANG QIN;LI JIANG HUANG QIN;GAN SU HUANG QIN;DIAN HUANG QIN;ZHAN MAO HUANG QIN;HUANG QIN;MU HU DIE SHU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
St. Johnswortleaf Skullcap;Likiang Skullcap ;Rehder Skullcap ;Yunnan Skullcap ;Viscidhair Skullcap ;Indian Trumpetflower Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-6-methoxy-2-phenyl-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
53K24Z586G
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZBG
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015903364
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50430091
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:61668
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL183513
Role
alias
Source
TCMBank
Preferred
No
Name
CS-4948
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1D7949
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70197375
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0688332
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0560
Role
alias
Source
TCMBank
Preferred
No
Name
I14-19006
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111096
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD02259441
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-019-937-219
Role
alias
Source
TCMBank
Preferred
No
Name
NP-005013
Role
alias
Source
TCMBank
Preferred
No
Name
Oroxylin A, >=98% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
SC-69298
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL431423
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-53K24Z586G
Role
alias
Source
TCMBank
Preferred
No
Name
Y0150
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC5998558
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
红柴胡HONG CHAI HURed Thorowax480-11-54H-1-Benzopyran-4-one, 5,7-dihydroxy-6-methoxy-2-phenyl-5,7-dihydroxy-6-methoxy-2-phenyl-4H-1-benzopyran-4-one5,7-dihydroxy-6-methoxy-2-phenyl-4H-chromen-4-one5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one5,7-dihydroxy-6-methoxyflavone6-MethoxybaicaleinOroxylinbaicalein 6-methyl ether黄芩;柴胡Bupleurum scorzonerifoliumScutellaria baicalensis;Radix Bupleuri2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal川黄芩;丽江黄芩;甘肃黄芩;滇黄芩;黏毛黄芩;黄苓;木蝴蝶树皮CHUAN HUANG QIN;LI JIANG HUANG QIN;GAN SU HUANG QIN;DIAN HUANG QIN;ZHAN MAO HUANG QIN;HUANG QIN;MU HU DIE SHU PISt. Johnswortleaf Skullcap;Likiang Skullcap ;Rehder Skullcap ;Yunnan Skullcap ;Viscidhair Skullcap ;Indian Trumpetflower Bark5,7-Dihydroxy-6-methoxy-2-phenyl-chromen-4-one53K24Z586GAC1NSZBGAKOS015903364BDBM50430091CHEBI:61668CHEMBL183513CS-4948CTK1D7949DTXSID70197375FT-0688332HY-N0560I14-19006LMPK12111096MFCD02259441MolPort-019-937-219NP-005013Oroxylin A, >=98% (HPLC)SC-69298SCHEMBL431423UNII-53K24Z586GY0150ZINC5998558
Cross References
Trusted external identifiers retained for this final record.
Cas
480-11-5
Hit
C0267
Herb
HBIN038303HBIN038302
Npass
NPC293183
Tcmid
162052490425399
Tcmsp
MOL002928
Sym Map
SMIT00521SMIT18725SMIT18852
Tcm Id
189312027120281409114092140931409414095140961919021256
Pub Chem
5320315
Tcmbank
TCMBANKIN041968TCMBANKIN054425TCMBANKIN056838TCMBANKIN061666
Itcmdb Generated
ITX-INGREDIENT-396366E83D4CITX-INGREDIENT-FC60A9DBD48BITX-INGREDIENT-D0B4E36271F2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.97541
Jx
2.03699
Jy
2.13943
Bic
0.80243
Cic
0.41689
Phi
3.40385
Sic
0.90508
Log D
2.038
Sc 0
21
Sc 1
23
Sc 2
33
Type
Blood ingredients,Other ingredients
Alog P
2.636
Chi 0
14.9828
Chi 1
10.1134
Chi 2
9.08849
In Ch I
InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3
Mol Wt
284.267
Pmi X
95.205
Cas Id
480-11-5
Energy
35.5
Sc 3 C
8
Sc 3 P
46
Smiles
c1(O[H])c([H])c(OC(c2c([H])c([H])c([H])c([H])c2[H])=C([H])C3=O)c3c(O[H])c1OC([H])([H])[H]
Zagreb
112
37 Flag
37
Chi 3 C
1.41104
Chi 3 P
7.95723
Chi V 0
11.1606
Chi V 1
6.23734
Chi V 2
4.49161
C Count
16
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.06238
Mol Log P
2.879800000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
76.897
Chi 3 Ch
0
Dipole X
-1.49522
Dipole Y
-0.131
Dipole Z
0
Iac Mean
1.44957
In Ch Ikey
LKOJGSWUMISDOF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
41.36756941.368
Suppress
0
Tcm Name
红柴胡
Admet Bbb
-0.554
Chi V 3 C
0.49409
Chi V 3 P
3.18966
Es Sum D O
12.215
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
47.8358
Jurs Rasa
0.70723
Jurs Rncg
0.18387
Jurs Rncs
8.39304
Jurs Rpcg
0.21491
Jurs Rpcs
1.60915
Jurs Rpsa
0.29276
Jurs Sasa
449.424
Jurs Tasa
317.848
Jurs Tpsa
131.575
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.9621
Shadow Xz
42.0969
Shadow Yz
23.1533
Shadow Nu
4.34606
Tcm Name2
HONG CHAI HU
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2007_3d_all/16216.mol2
Reference
6, 660, 1521, 3498, 4415, 5508
Chi V 3 Ch
0
Dipole Mag
1.50094
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
19.822
Es Sum Ss O
10.487
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6629
Kappa 2 Am
5.23174
Kappa 3 Am
2.28144
Num Hdonors
2
Num Chains
5
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
10.345
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.077
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.299
Es Sum Dss C
-0.053
Es Sum S Ch3
1.292
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-125.296
Jurs Dpsa 3
61.9682
Jurs Fnsa 1
0.63939
Jurs Fnsa 2
-1.24503
Jurs Fnsa 3
-0.11805
Jurs Fpsa 1
0.3606
Jurs Fpsa 2
0.32448
Jurs Fpsa 3
0.01983
Jurs Pnsa 1
287.36
Jurs Pnsa 2
-559.545
Jurs Pnsa 3
-53.0541
Jurs Ppsa 1
162.064
Jurs Ppsa 3
8.91413
Jurs Wnsa 1
129.146
Jurs Wnsa 2
-251.473
Jurs Wnsa 3
-23.8438
Jurs Wpsa 1
72.8355
Jurs Wpsa 3
4.00622
Num Pi Bonds
0
Tcm Name En
Red Thorowax
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
76.791
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
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
5
Num H Donors
2
Admet Alog P98
2.636
Admet Ext Ppb
1.79429
Drug Likeness
0.756
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
2.90925
Shadow Xyfrac
0.62407
Shadow Xzfrac
0.83783
Shadow Yzfrac
0.78535
Strain Energy
32.67
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
284.068
Molecular Sasa
459.962
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7772
Shadow Ylength
8.67064
Shadow Zlength
3.40014
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)O
Molecular Savol
410.448
Molecule Weight
284.28
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.79684
Admet Solubility
-3.406
Canonical Smiles
COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)O
Herb Alias Names
480-11-5Oroxylin5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one5,7-dihydroxy-6-methoxyflavone5,7-dihydroxy-6-methoxy-2-phenyl-4H-1-benzopyran-4-one6-Methoxybaicaleinbaicalein 6-methyl ether4H-1-Benzopyran-4-one, 5,7-dihydroxy-6-methoxy-2-phenyl-5,7-dihydroxy-6-methoxy-2-phenyl-4H-chromen-4-one
Minimized Energy
2.83
Molecular Volume
206.48
Molecular Weight
284.263
Molecule Formula
C16H12O5|C16H13O+5
Num Macro Chains
0
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.769
Admet Ext Hepatotoxic
-0.345079
Admet Unknown Alog P98
0
Molecular Surface Area
270.53
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
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.275
Admet Ext Ppb Applicability#Md
11.3931
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8346
Admet Ext Ppb Applicability#Mdpvalue
0.293527
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
11.5197
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00045
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001044