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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3160
- Core Entity Id
- 6700
- Source Entity Count
- 1
- Preferred Name
- 3,3'-biplumbagin
- Name En
- Pubchem Id
- 183757
- Smiles Canonical
- CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C
- Molecular Formula
- C22H14O6
- Molecular Weight
- 374.3480
- Inchikey
- WZPJBVWIDHOZAY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H14O6/c1-9-15(21(27)17-11(19(9)25)5-3-7-13(17)23)16-10(2)20(26)12-6-4-8-14(24)18(12)22(16)28/h3-8,23-24H,1-2H3
- Isomeric Smiles
- CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.1890
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7930
- Polar Surface Area
- 108.7400
- Molecular Volume
- 281.6000
- Alogp
- 3.5330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3, 3'-biplumbagin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3'-Biplumbagin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,3'-biplumbagin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3'-biplumbagin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2,2'-Binaphthalene)-1,1',4,4'-tetrone, 8,8'-dihydroxy-3,3'-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2,2'-Binaphthalene)-1,1',4,4'-tetrone, 8,8'-dihydroxy-3,3'-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3'-biplumbagin
Role
alias
Source
TCMBank
Preferred
No
Name
3,3/'-Biplumbagin
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3/'-Biplumbagin
Role
alias
Source
itcmdb_public
Preferred
No
Name
34341-27-0
Role
alias
Source
HERB_v2
Preferred
No
Name
34341-27-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-3-(8-hydroxy-3-methyl-1,4-dioxo-2-naphthyl)-2-methyl-naphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-3-(8-hydroxy-3-methyl-1,4-dioxo-2-naphthyl)-2-methyl-naphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-229385
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-229385
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID50110406
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50110406
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90187915
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90187915
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-03955
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-03955
Role
alias
Source
itcmdb_public
Preferred
No
Name
白花丹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI HUA DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteflower Leadword
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3, 3'-biplumbagin(2,2'-Binaphthalene)-1,1',4,4'-tetrone, 8,8'-dihydroxy-3,3'-dimethyl-3,3/'-Biplumbagin34341-27-05-hydroxy-3-(8-hydroxy-3-methyl-1,4-dioxo-2-naphthyl)-2-methyl-naphthalene-1,4-dione5-hydroxy-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dioneDB-229385DTXCID50110406DTXSID90187915GLXC-03955白花丹BAI HUA DANWhiteflower Leadword
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007155
Npass
NPC131406
Tcmid
240240734
Pub Chem
183757
Tcmbank
TCMBANKIN017435TCMBANKIN054071
Etcm Ingredient
3,3'-Biplumbagin
Itcmdb Generated
ITX-INGREDIENT-14DC7AE123E6ITX-INGREDIENT-8C18BC969772
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.23592
Jx
1.96938
Jy
2.02965
Bic
0.59634
Cic
1.57142
Phi
3.84949
Sic
0.67311
Log D
3.524
Sc 0
28
Sc 1
31
Sc 2
48
Alog P
3.533
Chi 0
20.3255
Chi 1
13.2518
Chi 2
12.6082
In Ch I
InChI=1S/C22H14O6/c1-9-15(21(27)17-11(19(9)25)5-3-7-13(17)23)16-10(2)20(26)12-6-4-8-14(24)18(12)22(16)28/h3-8,23-24H,1-2H3
Mol Wt
374.3480000000001
Pmi X
217.208
Energy
66.64
Sc 3 C
14
Sc 3 P
72
Smiles
CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C
Zagreb
158
Chi 3 C
2.34271
Chi 3 P
11.7933
Chi V 0
14.9915
Chi V 1
8.50174
Chi V 2
6.71589
Kappa 1
21.2404
Kappa 2
7.92187
Kappa 3
3.26003
Mol Log P
3.189000000000002
Sc 3 Ch
0
Alog P Mr
102.178
Chi 3 Ch
0
Dipole X
-0.13792
Dipole Y
-6.27365
Dipole Z
-0.02201
Iac Mean
1.41802
In Ch Ikey
WZPJBVWIDHOZAY-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
白花丹
Chi V 3 C
0.97756
Chi V 3 P
5.16361
Es Sum D O
51.885
Es Sum T N
0
E Adj Equ
450.388
E Adj Mag
632.156
Hba Count
4
Hbd Count
2
Iac Total
59.5571
Jurs Rasa
0.67251
Jurs Rncg
0.1618
Jurs Rncs
6.38007
Jurs Rpcg
0.159
Jurs Rpcs
1.11374
Jurs Rpsa
0.32748
Jurs Sasa
522.184
Jurs Tasa
351.179
Jurs Tpsa
171.005
Num Atoms
28
Num Bonds
31
Num Rings
4
Shadow Xy
102.936
Shadow Xz
47.6571
Shadow Yz
30.7617
Shadow Nu
3.70624
Tcm Name2
BAI HUA DAN
V Adj Equ
312.765
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/918.mol2
Reference
6, 4185
Chi V 3 Ch
0
Dipole Mag
6.2752
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
20.258
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.9101
Kappa 2 Am
6.01816
Kappa 3 Am
2.32457
Num Hdonors
2
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
4
Es Count T N
0
Es Sum Aa Ch
8.297
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.063
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.852
Es Sum S Ch3
2.807
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-343.938
Jurs Dpsa 3
74.8126
Jurs Fnsa 1
0.82932
Jurs Fnsa 2
-1.84577
Jurs Fnsa 3
-0.12737
Jurs Fpsa 1
0.17067
Jurs Fpsa 2
0.21152
Jurs Fpsa 3
0.0159
Jurs Pnsa 1
433.061
Jurs Pnsa 2
-963.828
Jurs Pnsa 3
-66.5089
Jurs Ppsa 1
89.1232
Jurs Ppsa 3
8.30371
Jurs Wnsa 1
226.138
Jurs Wnsa 2
-503.296
Jurs Wnsa 3
-34.7299
Jurs Wpsa 1
46.5387
Jurs Wpsa 3
4.33606
Num Pi Bonds
0
Tcm Name En
Whiteflower Leadword
Admet Psa 2 D
110.834
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
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
6
Num H Donors
2
Admet Alog P98
3.533
Admet Ext Ppb
-0.496732
Drug Likeness
0.793
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
8
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
14
Num Ring Bonds
22
Organic Count
28
Rad Of Gyration
3.87246
Shadow Xyfrac
0.70193
Shadow Xzfrac
0.77067
Shadow Yzfrac
0.77745
Strain Energy
53.94
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
374.079
Molecular Sasa
533.867
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1389
Shadow Ylength
9.68668
Shadow Zlength
4.0847
Admet Bbb Level
4
Isomeric Smiles
CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C
Molecular Savol
478.693
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.38524
Admet Solubility
-5.05
Canonical Smiles
CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C
Herb Alias Names
34341-27-03,3/'-Biplumbagin5-hydroxy-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dioneDTXSID90187915(2,2'-Binaphthalene)-1,1',4,4'-tetrone, 8,8'-dihydroxy-3,3'-dimethyl-DTXCID50110406GLXC-03955DB-2293855-hydroxy-3-(8-hydroxy-3-methyl-1,4-dioxo-2-naphthyl)-2-methyl-naphthalene-1,4-dione
Minimized Energy
12.7
Molecular Weight
374.080
Molecular Volume
281.6
Molecular Weight
374.3 g/mol
Num Macro Chains
0
Molecular Formula
C22H14O6
Molecular Formula
C22H14O6
Molecular Formula
C22H14O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
195.011
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-4.341
Admet Ext Hepatotoxic
-0.343646
Admet Unknown Alog P98
0
Molecular Surface Area
352.27
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
108.74
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.365
Admet Ext Ppb Applicability#Md
10.0696
Fda Maximum Daily Dose (Fdamdd)
0.462
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.1192
Admet Ext Ppb Applicability#Mdpvalue
0.887401
Molecular Fractional Polar Surface Area
0.308
Admet Ext Hepatotoxic Applicability#Md
9.05686
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.098027
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.428505
Quantitative Estimate Of Drug Likeness（Qed）
0.353