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Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24291
- Core Entity Id
- 30186
- Source Entity Count
- 1
- Preferred Name
- Lawsone
- Name En
- Pubchem Id
- 25202955
- Smiles Canonical
- C1=CC=C2C(=C1)C(=CC(=O)C2=O)[O-]
- Molecular Formula
- C10H6O3
- Molecular Weight
- 174.1550
- Inchikey
- WVCHIGAIXREVNS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=CC(=O)C2=O)O
- Cas Id
- 83-72-7
- Ob Score
- 27.6250
- Mol Logp
- 1.3509
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6040
- Polar Surface Area
- 54.3700
- Molecular Volume
- 123.1300
- Alogp
- 1.2200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lawsone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lawsone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lawsone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lawsone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lawsone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lawsonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lawsonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lawsonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
凤仙花;急性子;白散沫花;指甲花叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白散沫花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI SAN MO HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FENG XIAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garden BaIsum FIower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
White Henna*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Hydroxy-1,4-naphoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-1,4-naphoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-1,4-naphthoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-1,4-naphthoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxynaphthoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxynaphthoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxylato-1,4-naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-1,4-naphtoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxynaphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxynaphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-bis(oxidanylidene)naphthalen-1-olate
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dioxo-1-naphthalenolate
Role
alias
Source
TCMBank
Preferred
No
Name
83-72-7
Role
alias
Source
HERB_v2
Preferred
No
Name
83-72-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
A840637
Role
alias
Source
TCMBank
Preferred
No
Name
HANA
Role
alias
Source
itcmdb_public
Preferred
No
Name
HANA
Role
alias
Source
HERB_v2
Preferred
No
Name
Henna
Role
alias
Source
itcmdb_public
Preferred
No
Name
Henna
Role
alias
Source
HERB_v2
Preferred
No
Name
Lawson
Role
alias
Source
HERB_v2
Preferred
No
Name
Lawson
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lawsone
Role
alias
Source
HERB_v2
Preferred
No
Name
Lawsone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mehendi
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mehendi
Role
alias
Source
HERB_v2
Preferred
No
Name
lawsone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Lawsonin凤仙花;急性子;白散沫花;指甲花叶白散沫花BAI SAN MO HUAFENG XIAN HUAGarden BaIsum FIowerWhite Henna*2-Hydroxy-1,4-naphoquinone2-Hydroxy-1,4-naphthoquinone2-Hydroxynaphthoquinone2-Oxylato-1,4-naphthoquinone2-hydroxy-1,4-naphtoquinone2-hydroxynaphthalene-1,4-dione3,4-bis(oxidanylidene)naphthalen-1-olate3,4-dioxo-1-naphthalenolate83-72-7A840637HANAHennaLawsonMehendi
Cross References
Trusted external identifiers retained for this final record.
Cas
83-72-7
Herb
HBIN032775HBIN032777
Npass
NPC102809NPC246413
Tcmid
1257512577
Tcmsp
MOL001583
Sym Map
SMIT03975SMIT16259
Tcm Id
1079613204145931495714958184082026920270202712027220273231482314923150231513048
Pub Chem
252029556755
Tcmbank
TCMBANKIN000249TCMBANKIN037514TCMBANKIN056342
Etcm Ingredient
Lawsone
Itcmdb Generated
ITX-INGREDIENT-70B865516ED0ITX-INGREDIENT-FC3B15D0B858
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08505
Jx
2.62645
Jy
2.71123
Bic
0.71381
Cic
0.61538
Phi
1.60057
Sic
0.83369
Log D
0.517
Sc 0
13
Sc 1
14
Sc 2
20
Alog P
1.22
Chi 0
9.42228
Chi 1
6.19837
Chi 2
5.66155
In Ch I
InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H
Mol Wt
174.155
Pmi X
60.3173
Cas Id
83-72-7
Energy
13.62
Sc 3 C
5
Sc 3 P
27
Smiles
C1=CC=C2C(=C1)C(=CC(=O)C2=O)[O-]c1([H])c([H])c([H])c(C(=O)C(O[H])=C([H])C2=O)c2c1[H]
Zagreb
68
Chi 3 C
0.93602
Chi 3 P
4.92224
Chi V 0
6.65046
Chi V 1
3.78655
Chi V 2
2.76853
Kappa 1
9.55102
Kappa 2
3.63
Kappa 3
1.64609
Mol Log P
1.3509
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
47.938
Chi 3 Ch
0
Dipole X
0.51692
Dipole Y
0.74256
Dipole Z
-0.00004
Iac Mean
1.43298
In Ch Ikey
WVCHIGAIXREVNS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
27.62527.6254906427.625491
Suppress
1
Tcm Name
凤仙花;急性子;白散沫花;指甲花叶白散沫花
Admet Bbb
-0.654
Chi V 3 C
0.31884
Chi V 3 P
1.9376
Es Sum D O
22.544
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
2
Hbd Count
1
Iac Total
27.2267
Jurs Rasa
0.5576
Jurs Rncg
0.30889
Jurs Rncs
14.9597
Jurs Rpcg
0.3498
Jurs Rpcs
2.61906
Jurs Rpsa
0.44239
Jurs Sasa
311.434
Jurs Tasa
173.657
Jurs Tpsa
137.777
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
49.5854
Shadow Xz
26.4772
Shadow Yz
21.5516
Shadow Nu
2.85324
Tcm Name2
BAI SAN MO HUAFENG XIAN HUA
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/4837.mol2/TCM_database/2007_3d_all/12582.mol2
Reference
52306658
Chi V 3 Ch
0
Dipole Mag
0.90477
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
9.085
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.88591
Kappa 2 Am
2.63856
Kappa 3 Am
1.09708
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
6.43
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.623
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.949
Es Sum Dss C
-1.3
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
-188.256
Jurs Dpsa 3
52.4863
Jurs Fnsa 1
0.80224
Jurs Fnsa 2
-0.92736
Jurs Fnsa 3
-0.15302
Jurs Fpsa 1
0.19775
Jurs Fpsa 2
0.12212
Jurs Fpsa 3
0.01551
Jurs Pnsa 1
249.845
Jurs Pnsa 2
-288.811
Jurs Pnsa 3
-47.6539
Jurs Ppsa 1
61.5892
Jurs Ppsa 3
4.83239
Jurs Wnsa 1
77.8104
Jurs Wnsa 2
-89.9457
Jurs Wnsa 3
-14.8411
Jurs Wpsa 1
19.181
Jurs Wpsa 3
1.50497
Num Pi Bonds
0
Tcm Name En
Garden BaIsum FIower White Henna*
Admet Psa 2 D
55.417
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
1
Es Count Ss O
0
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
3
Num H Donors
1
Admet Alog P98
1.22
Admet Ext Ppb
-2.52956
Drug Likeness
0.604
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
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
3
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
11
Organic Count
13
Rad Of Gyration
2.10537
Shadow Xyfrac
0.62717
Shadow Xzfrac
0.80272
Shadow Yzfrac
0.77777
Strain Energy
15.35
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
174.032
Molecular Sasa
324.206
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.70114
Shadow Ylength
8.14968
Shadow Zlength
3.40003
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C2C(=C1)C(=CC(=O)C2=O)O
Molecular Savol
291.424
Molecule Weight
174.16
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.02452
Admet Solubility
-1.915
Canonical Smiles
C1=CC=C2C(=C1)C(=CC(=O)C2=O)O
Herb Alias Names
2-Hydroxy-1,4-naphthoquinone83-72-72-hydroxynaphthalene-1,4-dione2-Hydroxynaphthoquinone2-Hydroxy-1,4-naphoquinoneHennaMehendiHANALawson
Minimized Energy
-1.73
Molecular Weight
174.030
Molecular Volume
123.13
Molecular Weight
174.15174.15 g/mol174.153
Molecule Formula
C10H6O3
Num Macro Chains
0
Molecular Formula
C10H6O3
Molecular Formula
C10H6O3
Molecular Formula
C10H6O3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3975.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
105.831
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.996
Admet Ext Hepatotoxic
-4.56655
Admet Unknown Alog P98
0
Molecular Surface Area
164.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
54.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.326
Admet Ext Ppb Applicability#Md
11.1318
Fda Maximum Daily Dose (Fdamdd)
0.024
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.2175
Admet Ext Ppb Applicability#Mdpvalue
0.418705
Molecular Fractional Polar Surface Area
0.331
Admet Ext Hepatotoxic Applicability#Md
9.02443
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.084346
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.444709
Quantitative Estimate Of Drug Likeness（Qed）
0.436