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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23389
- Core Entity Id
- 29180
- Source Entity Count
- 1
- Preferred Name
- Justicidin d
- Name En
- Pubchem Id
- 5318737
- Smiles Canonical
- COC1=C2C(=C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6)COC2=O
- Molecular Formula
- C21H14O7
- Molecular Weight
- 378.3360
- Inchikey
- WOELDRZIQLRDQB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H14O7/c1-23-20-12-6-17-16(27-9-28-17)5-11(12)18(13-7-24-21(22)19(13)20)10-2-3-14-15(4-10)26-8-25-14/h2-6H,7-9H2,1H3
- Isomeric Smiles
- COC1=C2C(=C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6)COC2=O
- Cas Id
- Ob Score
- Mol Logp
- 3.6432
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6310
- Polar Surface Area
- 72.4500
- Molecular Volume
- 270.6200
- Alogp
- 3.3850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Justicidin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Justicidin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Justicidin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
justicidin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
27041-98-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
27041-98-1
Role
alias
Source
HERB_v2
Preferred
No
Name
64H3QN80N2
Role
alias
Source
itcmdb_public
Preferred
No
Name
64H3QN80N2
Role
alias
Source
HERB_v2
Preferred
No
Name
Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 5-methoxy-9-(3,4-(methylenedioxy)phenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 5-methoxy-9-(3,4-(methylenedioxy)phenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Justicidine D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Justicidine D
Role
alias
Source
HERB_v2
Preferred
No
Name
LIGNAN J1(P)
Role
alias
Source
itcmdb_public
Preferred
No
Name
LIGNAN J1(P)
Role
alias
Source
HERB_v2
Preferred
No
Name
Lignan J1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lignan J1
Role
alias
Source
HERB_v2
Preferred
No
Name
NEOJUSTICIN A
Role
alias
Source
itcmdb_public
Preferred
No
Name
NEOJUSTICIN A
Role
alias
Source
HERB_v2
Preferred
No
Name
Neojusticin
Role
alias
Source
HERB_v2
Preferred
No
Name
Neojusticin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-64H3QN80N2
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-64H3QN80N2
Role
alias
Source
itcmdb_public
Preferred
No
Name
爵床
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUE CHUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Creeping Rostellularia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
27041-98-164H3QN80N2Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 5-methoxy-9-(3,4-(methylenedioxy)phenyl)-Justicidine DLIGNAN J1(P)Lignan J1NEOJUSTICIN ANeojusticinUNII-64H3QN80N2爵床JUE CHUANGCreeping Rostellularia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031680
Npass
NPC15212
Tcmid
11977
Pub Chem
5318737
Tcmbank
TCMBANKIN021618TCMBANKIN054284
Etcm Ingredient
Justicidin D
Itcmdb Generated
ITX-INGREDIENT-B0BC84F4E475ITX-INGREDIENT-85964F8D26BE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.682
Jx
1.66535
Jy
1.75524
Bic
0.68066
Cic
1.12534
Phi
3.4509
Sic
0.76591
Log D
3.385
Sc 0
28
Sc 1
33
Sc 2
50
Alog P
3.385
Chi 0
18.8277
Chi 1
13.7415
Chi 2
12.7197
In Ch I
InChI=1S/C21H14O7/c1-23-20-12-6-17-16(27-9-28-17)5-11(12)18(13-7-24-21(22)19(13)20)10-2-3-14-15(4-10)26-8-25-14/h2-6H,7-9H2,1H3
Mol Wt
378.3360000000001
Pmi X
379.583
Energy
122.66
Sc 3 C
12
Sc 3 P
76
Smiles
COC1=C2C(=C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6)COC2=O
Zagreb
166
Chi 3 C
1.83558
Chi 3 P
12.0022
Chi V 0
14.8658
Chi V 1
8.77678
Chi V 2
6.65702
Kappa 1
18.7438
Kappa 2
7.30079
Kappa 3
2.9259
Mol Log P
3.643200000000003
Sc 3 Ch
0
Alog P Mr
95.723
Chi 3 Ch
0
Dipole X
-0.01286
Dipole Y
0.24734
Dipole Z
-0.00011
Iac Mean
1.45914
In Ch Ikey
WOELDRZIQLRDQB-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
爵床
Admet Bbb
-0.229
Chi V 3 C
0.76945
Chi V 3 P
5.27441
Es Sum D O
12.49
Es Sum T N
0
E Adj Equ
481.926
E Adj Mag
664.386
Hba Count
7
Hbd Count
0
Iac Total
61.2842
Jurs Rasa
0.66023
Jurs Rncg
0.1485
Jurs Rncs
1.01837
Jurs Rpcg
0.21555
Jurs Rpcs
2.08247
Jurs Rpsa
0.33976
Jurs Sasa
532.999
Jurs Tasa
351.904
Jurs Tpsa
181.095
Num Atoms
28
Num Bonds
33
Num Rings
6
Shadow Xy
102.333
Shadow Xz
41.8208
Shadow Yz
33.4945
Shadow Nu
4.32618
Tcm Name2
JUE CHUANG
V Adj Equ
326.733
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/4636.mol2
Reference
6, 1521, 1778, 1779
Chi V 3 Ch
0
Dipole Mag
0.24768
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
33.054
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.3177
Kappa 2 Am
5.92151
Kappa 3 Am
2.26491
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.492
Es Sum Aa Nh
0
Es Sum Aaa C
1.647
Es Sum Aas C
6.127
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.395
Es Sum S Ch3
1.547
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-27.2427
Jurs Dpsa 3
82.9137
Jurs Fnsa 1
0.52555
Jurs Fnsa 2
-1.23091
Jurs Fnsa 3
-0.10265
Jurs Fpsa 1
0.47444
Jurs Fpsa 2
0.65166
Jurs Fpsa 3
0.05291
Jurs Pnsa 1
280.121
Jurs Pnsa 2
-656.07
Jurs Pnsa 3
-54.7085
Jurs Ppsa 1
252.878
Jurs Ppsa 3
28.2052
Jurs Wnsa 1
149.304
Jurs Wnsa 2
-349.685
Jurs Wnsa 3
-29.1595
Jurs Wpsa 1
134.784
Jurs Wpsa 3
15.0333
Num Pi Bonds
0
Tcm Name En
Creeping Rostellularia
Admet Psa 2 D
70.881
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
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.535
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
0
Admet Alog P98
3.385
Admet Ext Ppb
8.32777
Drug Likeness
0.631
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
9
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
14
Num Ring Bonds
29
Organic Count
28
Rad Of Gyration
3.90574
Shadow Xyfrac
0.57886
Shadow Xzfrac
0.83558
Shadow Yzfrac
0.81967
Strain Energy
74.6
Es Count Ss Ch2
3
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
378.074
Molecular Sasa
547.224
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7148
Shadow Ylength
12.0139
Shadow Zlength
3.40132
Admet Bbb Level
2
Isomeric Smiles
COC1=C2C(=C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6)COC2=O
Molecular Savol
488.138
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.74938
Admet Solubility
-5.746
Canonical Smiles
COC1=C2C(=C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6)COC2=O
Herb Alias Names
NeojusticinLignan J127041-98-1Justicidine DNEOJUSTICIN AUNII-64H3QN80N264H3QN80N2LIGNAN J1(P)Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 5-methoxy-9-(3,4-(methylenedioxy)phenyl)-
Minimized Energy
48.06
Molecular Weight
378.070
Molecular Volume
270.62
Molecular Weight
378.3 g/mol
Num Macro Chains
0
Molecular Formula
C21H14O7
Molecular Formula
C21H14O7
Molecular Formula
C21H14O7
Num Rotatable Bonds
2
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
28
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
79.6748
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.959
Admet Ext Hepatotoxic
0.066351
Admet Unknown Alog P98
0
Molecular Surface Area
330.9
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
7
Molecular Polar Surface Area
72.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.145
Admet Ext Ppb Applicability#Md
12.5279
Fda Maximum Daily Dose (Fdamdd)
0.590
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.9583
Admet Ext Ppb Applicability#Mdpvalue
0.024715
Molecular Fractional Polar Surface Area
0.218
Admet Ext Hepatotoxic Applicability#Md
12.3861
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
3.1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.631