Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Reference: 6Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36679
- Core Entity Id
- 43965
- Source Entity Count
- 1
- Preferred Name
- Wedelolactone
- Name En
- Pubchem Id
- 5281813
- Smiles Canonical
- COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21
- Molecular Formula
- C16H10O7
- Molecular Weight
- 314.2490
- Inchikey
- XQDCKJKKMFWXGB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3
- Isomeric Smiles
- COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O
- Cas Id
- 524-12-9
- Ob Score
- 49.6020
- Mol Logp
- 2.8178
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3650
- Polar Surface Area
- 109.3600
- Molecular Volume
- 219.5100
- Alogp
- 2.8030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wedelolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wedelolactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Wedelolactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wedelolactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Wedelolactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
墨汗莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Eclipta prostrata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
0K6L725GNS
Role
alias
Source
TCMBank
Preferred
No
Name
0K6L725GNS
Role
alias
Source
itcmdb_public
Preferred
No
Name
0K6L725GNS
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8,9-Trihydroxy-3-methoxy-6H-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c][1]benzopyran-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,8,9-Trihydroxy-3-methoxy-benzo[4,5]furo[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,8,9-Trihydroxy-3-methoxycoumestan
Role
alias
Source
TCMBank
Preferred
No
Name
1,8,9-Trihydroxy-3-methoxycoumestan
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8,9-Trihydroxy-3-methoxycoumestan
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8,9-trihydroxy-3-methoxy-6-benzofurano[3,2-c]chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8,9-trihydroxy-3-methoxy-[1]benzoxolo[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,8,9-trihydroxy-3-methoxy-benzofurano[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,8,9-trihydroxy-3-methoxy-benzofuro[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,11,12-Trihydroxy-7-methoxycoumestan
Role
alias
Source
TCMBank
Preferred
No
Name
524-12-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
524-12-9
Role
alias
Source
TCMBank
Preferred
No
Name
524-12-9
Role
alias
Source
HERB_v2
Preferred
No
Name
524W129
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 1,8,9-trihydroxy-3-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methoxy-5,11,12-trihydroxy-coumestan
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methoxy-5,11,12-trihydroxycoumestan
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-5,11,12-trihydroxycoumestan
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQZ4Z
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015897173
Role
alias
Source
TCMBank
Preferred
No
Name
AN-45548
Role
alias
Source
TCMBank
Preferred
No
Name
Ambotz524-12-9
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50096619
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K53635676-001-01-5
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K53635676-001-02-3
Role
alias
Source
TCMBank
Preferred
No
Name
C10541
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-208289
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:10037
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10037
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:10037
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL97453
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL97453
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL97453
Role
alias
Source
itcmdb_public
Preferred
No
Name
CM-842
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8G3781
Role
alias
Source
TCMBank
Preferred
No
Name
D0F8QJ
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60200408
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0698529
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL5551
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2043P19
Role
alias
Source
TCMBank
Preferred
No
Name
I07-0266
Role
alias
Source
TCMBank
Preferred
No
Name
IKK Inhibitor II, Wedelolactone
Role
alias
Source
TCMBank
Preferred
No
Name
K00058
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12090046
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD07778564
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD07778564
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD07778564
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-960-187
Role
alias
Source
TCMBank
Preferred
No
Name
N2131
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163667-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163667-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163667-03
Role
alias
Source
TCMBank
Preferred
No
Name
SC-67595
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL601220
Role
alias
Source
TCMBank
Preferred
No
Name
SMP2_000112
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002318
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002318-2
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-0K6L725GNS
Role
alias
Source
TCMBank
Preferred
No
Name
W4016_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Wedelolactone
Role
alias
Source
TCMBank
Preferred
No
Name
Wedelolactone, >=98% (HPLC), powder
Role
alias
Source
TCMBank
Preferred
No
Name
Wedelolactone, Eclipta alba
Role
alias
Source
TCMBank
Preferred
No
Name
Wedelolactone, European Pharmacopoeia (EP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Wedelolactone, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC6483512
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
侧柏枝节
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CE BAI ZHI JIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Arborvitae Branch
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
墨汗莲Eclipta prostrata0K6L725GNS1,8,9-Trihydroxy-3-methoxy-6H-[1]benzofuro[3,2-c]chromen-6-one1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c][1]benzopyran-6-one1,8,9-Trihydroxy-3-methoxy-benzo[4,5]furo[3,2-c]chromen-6-one1,8,9-Trihydroxy-3-methoxycoumestan1,8,9-trihydroxy-3-methoxy-6-benzofurano[3,2-c]chromenone1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one1,8,9-trihydroxy-3-methoxy-[1]benzoxolo[3,2-c]chromen-6-one1,8,9-trihydroxy-3-methoxy-benzofurano[3,2-c]chromen-6-one1,8,9-trihydroxy-3-methoxy-benzofuro[3,2-c]chromen-6-one5,11,12-Trihydroxy-7-methoxycoumestan524-12-9524W1296H-Benzofuro(3,2-c)(1)benzopyran-6-one, 1,8,9-trihydroxy-3-methoxy-7-Methoxy-5,11,12-trihydroxy-coumestan7-Methoxy-5,11,12-trihydroxycoumestanAC1NQZ4ZAKOS015897173AN-45548Ambotz524-12-9BDBM50096619BRD-K53635676-001-01-5BRD-K53635676-001-02-3C10541CCG-208289CHEBI:10037CHEMBL97453CM-842CTK8G3781D0F8QJDTXSID60200408FT-0698529GTPL5551HMS2043P19I07-0266IKK Inhibitor II, WedelolactoneK00058LMPK12090046MFCD07778564MolPort-003-960-187N2131NCGC00163667-01NCGC00163667-02NCGC00163667-03SC-67595SCHEMBL601220SMP2_000112SR-05000002318SR-05000002318-2UNII-0K6L725GNSW4016_SIGMAWedelolactone, >=98% (HPLC), powderWedelolactone, Eclipta albaWedelolactone, European Pharmacopoeia (EP) Reference StandardWedelolactone, analytical standardZINC648351213.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal侧柏枝节CE BAI ZHI JIEChinese Arborvitae Branch
Cross References
Trusted external identifiers retained for this final record.
Cas
524-12-9
Hit
C0484
Herb
HBIN048224
Npass
NPC86477
Tcmid
22640
Tcmsp
MOL003404
Sym Map
SMIT00178
Tcm Id
117481174911750117511175212513734137351373618940189411894220891208922089320894
Pub Chem
5281813
Tcmbank
TCMBANKIN036828TCMBANKIN054724
Etcm Ingredient
Wedelolactone
Itcmdb Generated
ITX-INGREDIENT-DD5E07EB0BACITX-INGREDIENT-B34C2B212A41
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.8164
Jx
1.99547
Jy
2.11447
Bic
0.74404
Cic
0.70715
Phi
2.88753
Sic
0.84367
Log D
2.64
Sc 0
23
Sc 1
26
Sc 2
40
Type
Other ingredients
Alog P
2.803
Chi 0
16.3006
Chi 1
10.9904
Chi 2
10.6002
In Ch I
InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3
Mol Wt
314.249
Pmi X
111.582
Cas Id
524-12-9
Energy
59.91
Sc 3 C
11
Sc 3 P
58
Smiles
c1(O[H])c([H])c(c(C(=O)Oc(c([H])c(OC([H])([H])[H])c([H])c2O[H])c23)c3o4)c4c([H])c1O[H]
Zagreb
132
37 Flag
37
Chi 3 C
1.97465
Chi 3 P
9.40501
Chi V 0
11.784
Chi V 1
6.61321
Chi V 2
5.05244
C Count
16
Kappa 1
16.4674
Kappa 2
6.06374
Kappa 3
2.61593
Mol Log P
2.817800000000001
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
76.705
Chi 3 Ch
0
Dipole X
-2.13811
Dipole Y
-4.98485
Dipole Z
-0.00052
Iac Mean
1.50285
In Ch Ikey
XQDCKJKKMFWXGB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
49.60249.6020927449.602093
Suppress
0
Tcm Name
墨汗莲
Chi V 3 C
0.6694
Chi V 3 P
3.70959
Es Sum D O
12.281
Es Sum T N
0
E Adj Equ
354.616
E Adj Mag
505.754
Hba Count
4
Hbd Count
3
Iac Total
49.5942
Jurs Rasa
0.49144
Jurs Rncg
0.15747
Jurs Rncs
6.41156
Jurs Rpcg
0.2508
Jurs Rpcs
2.30191
Jurs Rpsa
0.50855
Jurs Sasa
469.343
Jurs Tasa
230.658
Jurs Tpsa
238.685
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
84.0247
Shadow Xz
42.8916
Shadow Yz
23.5299
Shadow Nu
4.46104
Tcm Name2
CE BAI ZHI JIE
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/墨汗莲/structure/3D/Wedelolactone.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
5.42403
Es Sum Aa N
0
Es Sum Aa O
5.604
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
29.407
Es Sum Ss O
10.261
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.0685
Kappa 2 Am
4.72072
Kappa 3 Am
1.92622
Num Hdonors
3
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.22
Es Sum Aa Nh
0
Es Sum Aaa C
0.464
Es Sum Aas C
-0.138
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.691
Es Sum S Ch3
1.42
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-68.4091
Jurs Dpsa 3
87.8799
Jurs Fnsa 1
0.57287
Jurs Fnsa 2
-1.30965
Jurs Fnsa 3
-0.16264
Jurs Fpsa 1
0.42712
Jurs Fpsa 2
0.51296
Jurs Fpsa 3
0.0246
Jurs Pnsa 1
268.876
Jurs Pnsa 2
-614.67
Jurs Pnsa 3
-76.3305
Jurs Ppsa 1
200.467
Jurs Ppsa 3
11.5495
Jurs Wnsa 1
126.195
Jurs Wnsa 2
-288.491
Jurs Wnsa 3
-35.8252
Jurs Wpsa 1
94.0876
Jurs Wpsa 3
5.42065
Num Pi Bonds
0
Tcm Name En
Eclipta prostrata
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Admet Psa 2 D
110.161
Es Count Aa N
0
Es Count Aa O
1
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
7
Num H Donors
3
Admet Alog P98
2.802
Admet Ext Ppb
0.754671
Drug Likeness
0.365
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
7
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
20
Organic Count
23
Rad Of Gyration
3.46797
Shadow Xyfrac
0.63068
Shadow Xzfrac
0.83114
Shadow Yzfrac
0.78787
Strain Energy
37.79
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
314.043
Molecular Sasa
462.739
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1729
Shadow Ylength
8.7807
Shadow Zlength
3.40119
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O
Molecular Savol
416.052
Molecule Weight
314.26
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.33003
Admet Solubility
-4.239
Canonical Smiles
COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O
Herb Alias Names
524-12-97-Methoxy-5,11,12-trihydroxycoumestan7-Methoxy-5,11,12-trihydroxy-coumestanMFCD077785641,8,9-Trihydroxy-3-methoxycoumestanCHEMBL974530K6L725GNSCHEBI:100371,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Minimized Energy
22.12
Molecular Weight
314.040
Molecular Volume
219.51
Molecular Weight
314.246
Molecule Formula
C16H10O7
Num Macro Chains
0
Molecular Formula
C16H10O7
Molecular Formula
C16H10O7
Molecular Formula
C16H10O7
Num Rotatable Bonds
1
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
178.795
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.399
Admet Ext Hepatotoxic
5.34555
Admet Unknown Alog P98
0
Molecular Surface Area
279.49
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
109.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.386
Admet Ext Ppb Applicability#Md
13.0503
Fda Maximum Daily Dose (Fdamdd)
0.915
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.8423
Admet Ext Ppb Applicability#Mdpvalue
0.004716
Molecular Fractional Polar Surface Area
0.391
Admet Ext Hepatotoxic Applicability#Md
13.9699
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.365