Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Reference: 2Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11446
- Core Entity Id
- 15890
- Source Entity Count
- 1
- Preferred Name
- Arnebin 7
- Name En
- Pubchem Id
- 98914
- Smiles Canonical
- CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C
- Molecular Formula
- C16H16O4
- Molecular Weight
- 272.3000
- Inchikey
- VOMDIEGPEURZJO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3
- Isomeric Smiles
- CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C
- Cas Id
- 43043-74-9
- Ob Score
- 73.8480
- Mol Logp
- 3.1496
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6540
- Polar Surface Area
- 74.5900
- Molecular Volume
- 213.3400
- Alogp
- 3.5460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arnebin 7
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arnebin 7
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Arnebin 7
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,4-Naphthalenedione, 5,8-dihydroxy-2-(4-methyl-3-pentenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Naphthalenedione, 5,8-dihydroxy-2-(4-methyl-3-pentenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
43043-74-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
43043-74-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80195660
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80195660
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deoxyshikonin
Role
alias
Source
HERB_v2
Preferred
No
Name
Deoxyshikonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 179184
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 179184
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-X908DXC99I
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-X908DXC99I
Role
alias
Source
itcmdb_public
Preferred
No
Name
X908DXC99I
Role
alias
Source
HERB_v2
Preferred
No
Name
X908DXC99I
Role
alias
Source
itcmdb_public
Preferred
No
Name
新藏假紫草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIN ZANG JIA ZI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sinkiang-Tibet Arnebia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,4-Naphthalenedione,5,8-dihydroxy-2-(4-methyl-3-penten-1-yl)-
Role
alias
Source
TCMBank
Preferred
No
Name
11-Deoxyalkannin
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-Dihydroxy-2-(4-methyl-3-pentenyl)-1,4-naphthalenedione
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-Dihydroxy-2-(4-methyl-3-pentenyl)naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-dihydroxy-2-(4-methylpent-3-enyl)-1,4-naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
9368AF
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L40II
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6B9I
Role
alias
Source
TCMBank
Preferred
No
Name
ARNEBIN-7
Role
alias
Source
TCMBank
Preferred
No
Name
BG00979346
Role
alias
Source
TCMBank
Preferred
No
Name
C-56477
Role
alias
Source
TCMBank
Preferred
No
Name
C18133
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-208460
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81530
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL486627
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-29399
Role
alias
Source
TCMBank
Preferred
No
Name
D2117
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0749847
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00144053
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-035-785-199
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2873443
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000013699
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000013699-1
Role
alias
Source
TCMBank
Preferred
No
Name
VOMDIEGPEURZJO-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1730009
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4-Naphthalenedione, 5,8-dihydroxy-2-(4-methyl-3-pentenyl)-43043-74-95,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dioneDTXSID80195660DeoxyshikoninNSC 179184UNII-X908DXC99IX908DXC99I新藏假紫草XIN ZANG JIA ZI CAOSinkiang-Tibet Arnebia1,4-Naphthalenedione,5,8-dihydroxy-2-(4-methyl-3-penten-1-yl)-11-Deoxyalkannin5,8-Dihydroxy-2-(4-methyl-3-pentenyl)-1,4-naphthalenedione5,8-Dihydroxy-2-(4-methyl-3-pentenyl)naphthoquinone5,8-dihydroxy-2-(4-methylpent-3-enyl)-1,4-naphthoquinone9368AFAC1L40IIAC1Q6B9IARNEBIN-7BG00979346C-56477C18133CCG-208460CHEBI:81530CHEMBL486627CJ-29399D2117FT-0749847MFCD00144053MolPort-035-785-199SCHEMBL2873443SR-05000013699SR-05000013699-1VOMDIEGPEURZJO-UHFFFAOYSA-NZINC1730009
Cross References
Trusted external identifiers retained for this final record.
Cas
43043-74-9
Herb
HBIN016863HBIN023396
Npass
NPC306765
Tcmid
5213
Tcmsp
MOL007719
Sym Map
SMIT09098SMIT15006
Tcm Id
499119932199331993422379
Pub Chem
98914
Tcmbank
TCMBANKIN055677TCMBANKIN058897
Itcmdb Generated
ITX-INGREDIENT-918317D8DC68
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.52192
Jx
2.3257
Jy
2.39835
Bic
0.73261
Cic
0.8
Phi
3.97071
Sic
0.81489
Log D
3.546
Sc 0
20
Sc 1
21
Sc 2
30
Type
Other ingredients
Alog P
3.546
Chi 0
14.8614
Chi 1
9.41359
Chi 2
8.84355
In Ch I
InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3
Mol Wt
272.3
Pmi X
104.774
Cas Id
43043-74-9
Energy
15.34
Sc 3 C
8
Sc 3 P
39
Smiles
c1(O[H])c(C(=O)C([H])=C(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C2=O)c2c(O[H])c([H])c1[H]
Zagreb
102
Chi 3 C
1.69669
Chi 3 P
6.8746
Chi V 0
11.4345
Chi V 1
6.39397
Chi V 2
5.03691
Kappa 1
16.3719
Kappa 2
6.84
Kappa 3
3.6213
Mol Log P
3.149600000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
77.806
Chi 3 Ch
0
Dipole X
3.56899
Dipole Y
1.58871
Dipole Z
0.00016
Iac Mean
1.39214
In Ch Ikey
VOMDIEGPEURZJO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
73.84873.8482146
Suppress
0
Tcm Name
新藏假紫草
Admet Bbb
-0.264
Chi V 3 C
0.75479
Chi V 3 P
3.19805
Es Sum D O
24.295
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
2
Hbd Count
2
Iac Total
50.1173
Jurs Rasa
0.70836
Jurs Rncg
0.21595
Jurs Rncs
8.42237
Jurs Rpcg
0.28087
Jurs Rpcs
2.17082
Jurs Rpsa
0.29163
Jurs Sasa
454.843
Jurs Tasa
322.196
Jurs Tpsa
132.647
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
80.0049
Shadow Xz
41.435
Shadow Yz
23.6529
Shadow Nu
4.29933
Tcm Name2
XIN ZANG JIA ZI CAO
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/2185.mol2
Reference
2, 658, 660;2, 658, 660, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
3.90662
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
19.458
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.3708
Kappa 2 Am
5.52608
Kappa 3 Am
2.78954
Num Hdonors
2
Num Chains
6
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
2.43
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.759
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.235
Es Sum Dss C
0.664
Es Sum S Ch3
3.919
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-364.029
Jurs Dpsa 3
59.3711
Jurs Fnsa 1
0.90017
Jurs Fnsa 2
-1.50113
Jurs Fnsa 3
-0.11994
Jurs Fpsa 1
0.09982
Jurs Fpsa 2
0.06829
Jurs Fpsa 3
0.01059
Jurs Pnsa 1
409.436
Jurs Pnsa 2
-682.775
Jurs Pnsa 3
-54.5503
Jurs Ppsa 1
45.4069
Jurs Ppsa 3
4.82086
Jurs Wnsa 1
186.229
Jurs Wnsa 2
-310.555
Jurs Wnsa 3
-24.8118
Jurs Wpsa 1
20.653
Jurs Wpsa 3
2.19273
Num Pi Bonds
0
Tcm Name En
Sinkiang-Tibet Arnebia
Admet Psa 2 D
76.232
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.089
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
4
Num H Donors
2
Admet Alog P98
3.546
Admet Ext Ppb
0.475614
Drug Likeness
0.654
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
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
4
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
11
Organic Count
20
Rad Of Gyration
3.09489
Shadow Xyfrac
0.62162
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.79012
Strain Energy
15.49
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
272.105
Molecular Sasa
463.24
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6209
Shadow Ylength
8.80268
Shadow Zlength
3.40074
Admet Bbb Level
2
Isomeric Smiles
CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C
Molecular Savol
409.263
Molecule Weight
272.32
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.09536
Admet Solubility
-3.767
Canonical Smiles
CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C
Herb Alias Names
Deoxyshikonin43043-74-95,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dioneUNII-X908DXC99INSC 179184X908DXC99I1,4-Naphthalenedione, 5,8-dihydroxy-2-(4-methyl-3-pentenyl)-DTXSID80195660NSC-179184
Minimized Energy
-0.15
Molecular Volume
213.34
Molecular Weight
272.296
Num Macro Chains
0
Molecular Formula
C16H16O4
Molecular Formula
C16H16O4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.1
Admet Ext Hepatotoxic
-3.86735
Admet Unknown Alog P98
0
Molecular Surface Area
284.09
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
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.305
Admet Ext Ppb Applicability#Md
10.2233
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.8037
Admet Ext Ppb Applicability#Mdpvalue
0.842073
Molecular Fractional Polar Surface Area
0.262
Admet Ext Hepatotoxic Applicability#Md
10.9277
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00448
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007781