Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23388
- Core Entity Id
- 29179
- Source Entity Count
- 1
- Preferred Name
- Justicidin b
- Name En
- Pubchem Id
- 442882
- Smiles Canonical
- COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3
- Molecular Formula
- C21H16O6
- Molecular Weight
- 364.3530
- Inchikey
- RTDRYYULUYRTAN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3
- Isomeric Smiles
- COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3
- Cas Id
- Ob Score
- Mol Logp
- 3.9231
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6570
- Polar Surface Area
- 63.2200
- Molecular Volume
- 270.9600
- Alogp
- 3.6010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Justicidin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Justicidin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Justicidin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
justicidin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17951-19-8
Role
alias
Source
HERB_v2
Preferred
No
Name
17951-19-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H-benzo[f]isobenzofuran-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H-benzo[f]isobenzofuran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
C10636
Role
alias
Source
HERB_v2
Preferred
No
Name
C10636
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6094
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6094
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphtho[2,3-c]furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphtho[2,3-c]furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
RQQ8T34V5F
Role
alias
Source
HERB_v2
Preferred
No
Name
RQQ8T34V5F
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST077116
Role
alias
Source
HERB_v2
Preferred
No
Name
ST077116
Role
alias
Source
itcmdb_public
Preferred
No
Name
爵床;岩椒草;渔夫叶下珠;枪刀药;尖叶叶下珠
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUE CHUANG;YAN JIAO CAO;YU FU YE XIA ZHU;QIANG DAO YAO;JIAN YE YE XIA ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Creeping Rostellularia;White Chinaure ;Fisherman Leafflower*;Purple Hypoestes;Sharpleaf Leafflower*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17951-19-84-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H-benzo[f]isobenzofuran-3-oneC10636CHEBI:6094Naphtho[2,3-c]furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-RQQ8T34V5FST077116爵床;岩椒草;渔夫叶下珠;枪刀药;尖叶叶下珠JUE CHUANG;YAN JIAO CAO;YU FU YE XIA ZHU;QIANG DAO YAO;JIAN YE YE XIA ZHUCreeping Rostellularia;White Chinaure ;Fisherman Leafflower*;Purple Hypoestes;Sharpleaf Leafflower*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031678
Npass
NPC299820
Tcmid
11975
Pub Chem
442882
Tcmbank
TCMBANKIN035830TCMBANKIN054281
Etcm Ingredient
Justicidin B
Itcmdb Generated
ITX-INGREDIENT-3D350D134D57ITX-INGREDIENT-841CFCE07F63
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.63027
Jx
1.79342
Jy
1.87856
Bic
0.67984
Cic
1.12461
Phi
3.81888
Sic
0.76348
Log D
3.601
Sc 0
27
Sc 1
31
Sc 2
46
Alog P
3.601
Chi 0
18.5432
Chi 1
13.1902
Chi 2
11.9613
In Ch I
InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3
Mol Wt
364.3530000000002
Pmi X
323.569
Energy
94.19
Sc 3 C
11
Sc 3 P
68
Smiles
COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3
Zagreb
154
Chi 3 C
1.76067
Chi 3 P
11.1144
Chi V 0
14.8278
Chi V 1
8.4809
Chi V 2
6.35819
Kappa 1
18.9927
Kappa 2
7.67958
Kappa 3
3.23875
Mol Log P
3.923100000000003
Sc 3 Ch
0
Alog P Mr
96.419
Chi 3 Ch
0
Dipole X
1.74651
Dipole Y
-4.64896
Dipole Z
0.00063
Iac Mean
1.43211
In Ch Ikey
RTDRYYULUYRTAN-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
爵床;岩椒草;渔夫叶下珠;枪刀药;尖叶叶下珠
Admet Bbb
-0.021
Chi V 3 C
0.74326
Chi V 3 P
4.95002
Es Sum D O
12.48
Es Sum T N
0
E Adj Equ
437.566
E Adj Mag
600.168
Hba Count
6
Hbd Count
0
Iac Total
61.5809
Jurs Rasa
0.72094
Jurs Rncg
0.163
Jurs Rncs
2.8644
Jurs Rpcg
0.2643
Jurs Rpcs
2.36193
Jurs Rpsa
0.27905
Jurs Sasa
516.588
Jurs Tasa
372.433
Jurs Tpsa
144.155
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
100.893
Shadow Xz
44.1085
Shadow Yz
32.6719
Shadow Nu
4.55099
Tcm Name2
JUE CHUANG;YAN JIAO CAO;YU FU YE XIA ZHU;QIANG DAO YAO;JIAN YE YE XIA ZHU
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/4634.mol2
Reference
658, 1778, 1793, 1794, 1795, 4206, 4712, 5393, 5505
Chi V 3 Ch
0
Dipole Mag
4.96619
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
0
Es Sum Ss O
27.129
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.5555
Kappa 2 Am
6.22815
Kappa 3 Am
2.50281
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.426
Es Sum Aa Nh
0
Es Sum Aaa C
1.82
Es Sum Aas C
5.658
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.325
Es Sum S Ch3
3.188
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
1.72691
Jurs Dpsa 3
68.0246
Jurs Fnsa 1
0.49832
Jurs Fnsa 2
-1.05952
Jurs Fnsa 3
-0.08816
Jurs Fpsa 1
0.50167
Jurs Fpsa 2
0.55805
Jurs Fpsa 3
0.04352
Jurs Pnsa 1
257.431
Jurs Pnsa 2
-547.334
Jurs Pnsa 3
-45.5383
Jurs Ppsa 1
259.158
Jurs Ppsa 3
22.4862
Jurs Wnsa 1
132.986
Jurs Wnsa 2
-282.747
Jurs Wnsa 3
-23.5246
Jurs Wpsa 1
133.878
Jurs Wpsa 3
11.6161
Num Pi Bonds
0
Tcm Name En
Creeping Rostellularia;White Chinaure ;Fisherman Leafflower*;Purple Hypoestes;Sharpleaf Leafflower*
Admet Psa 2 D
61.951
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
0
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.453
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
0
Admet Alog P98
3.601
Admet Ext Ppb
8.59105
Drug Likeness
0.657
Es Count Aa Ch
6
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
2
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
16
Num Ring Bonds
25
Organic Count
27
Rad Of Gyration
3.49175
Shadow Xyfrac
0.55714
Shadow Xzfrac
0.83618
Shadow Yzfrac
0.82109
Strain Energy
62.86
Es Count Ss Ch2
2
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
364.095
Molecular Sasa
549.925
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.494
Shadow Ylength
11.6876
Shadow Zlength
3.40453
Admet Bbb Level
2
Isomeric Smiles
COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3
Molecular Savol
488.587
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.40307
Admet Solubility
-5.646
Canonical Smiles
COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3
Herb Alias Names
17951-19-84-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-oneRQQ8T34V5FST077116CHEBI:6094C10636Naphtho[2,3-c]furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H-benzo[f]isobenzofuran-3-oneNaphtho(2,3-c)furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-
Minimized Energy
31.33
Molecular Weight
364.090
Molecular Volume
270.96
Molecular Weight
364.3 g/mol
Num Macro Chains
0
Molecular Formula
C21H16O6
Molecular Formula
C21H16O6
Molecular Formula
C21H16O6
Num Rotatable Bonds
3
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
27
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
73.6441
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.795
Admet Ext Hepatotoxic
1.03444
Admet Unknown Alog P98
0
Molecular Surface Area
340.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
63.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.133
Admet Ext Ppb Applicability#Md
12.3471
Fda Maximum Daily Dose (Fdamdd)
0.830
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.1752
Admet Ext Ppb Applicability#Mdpvalue
0.040657
Molecular Fractional Polar Surface Area
0.185
Admet Ext Hepatotoxic Applicability#Md
12.3863
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000031
Quantitative Estimate Of Drug Likeness（Qed）
0.657