Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 6Herb: 9Ingredient: 1Reference: 1Target: 12Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12893
- Core Entity Id
- 17501
- Source Entity Count
- 1
- Preferred Name
- Boldine
- Name En
- Pubchem Id
- 10154
- Smiles Canonical
- COc1cc2c(cc1O)C[C@@H]1c3c(cc(O)c(OC)c3-2)CCN1C
- Molecular Formula
- C19H21NO4
- Molecular Weight
- 327.3800
- Inchikey
- LZJRNLRASBVRRX-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O
- Cas Id
- 476-70-0
- Ob Score
- 31.1839
- Mol Logp
- 2.8671
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8880
- Polar Surface Area
- 62.1600
- Molecular Volume
- 261.0200
- Alogp
- 3.0830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-boldine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-boldine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Boldine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Boldine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Boldine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
乌药
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU YAO
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Boldine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Boldine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Boldine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Boldine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,10-Dimethoxy-2,9-dihydroxyaporphine
Role
alias
Source
HERB_v2
Preferred
No
Name
1,10-Dimethoxy-2,9-dihydroxyaporphine
Role
alias
Source
itcmdb_public
Preferred
No
Name
476-70-0
Role
alias
Source
HERB_v2
Preferred
No
Name
476-70-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Boldin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Boldin
Role
alias
Source
HERB_v2
Preferred
No
Name
Boldine chloroform
Role
alias
Source
HERB_v2
Preferred
No
Name
Boldine chloroform
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-509-9
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-509-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 65689
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 65689
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uniboldina
Role
alias
Source
HERB_v2
Preferred
No
Name
Uniboldina
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1,10-Dimethoxy-6a-alpha-aporphine-2,9-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Dibenzo(de,g)quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (6aS)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Dibenzo(de,g)quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,6a,7-Tetrahydro-1,10-dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-2,9-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-21-06-00118 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
6a-alpha-APORPHINE-2,9-DIOL, 1,10-DIMETHOXY-
Role
alias
Source
TCMBank
Preferred
No
Name
6aalpha-Aporphine-2,9-diol, 1,10-dimethoxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS002648
Role
alias
Source
TCMBank
Preferred
No
Name
Aprophine alkaloid
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000528
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0094036
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000480
Role
alias
Source
TCMBank
Preferred
No
Name
C09365
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-476-70-0
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016454-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017314-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC65689
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000600
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_46
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-49612
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00245
Role
alias
Source
TCMBank
Preferred
No
Name
[S]-2,9-dihydroxy-1,10-dimethoxyaporphine
Role
alias
Source
TCMBank
Preferred
No
Name
boldine
Role
alias
Source
TCMBank
Preferred
No
Name
博路都树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO LU DU SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BaIdo
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-boldine乌药WU YAO(S)-Boldine1,10-Dimethoxy-2,9-dihydroxyaporphine476-70-0BoldinBoldine chloroformEINECS 207-509-9NSC 65689Uniboldina5.理气药(22-22)qi-regulating medicinal1,10-Dimethoxy-6a-alpha-aporphine-2,9-diol4H-Dibenzo(de,g)quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (6aS)-4H-Dibenzo(de,g)quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (S)-5,6,6a,7-Tetrahydro-1,10-dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-2,9-diol5-21-06-00118 (Beilstein Handbook Reference)6a-alpha-APORPHINE-2,9-DIOL, 1,10-DIMETHOXY-6aalpha-Aporphine-2,9-diol, 1,10-dimethoxy- (8CI)AIDS002648Aprophine alkaloidBPBio1_000528BRN 0094036BSPBio_000480C09365CAS-476-70-0NCGC00016454-01NCGC00017314-01NSC65689Prestwick3_000600Prestwick_46STOCK1N-49612TNP00245[S]-2,9-dihydroxy-1,10-dimethoxyaporphine博路都树BO LU DU SHUBaIdo
Cross References
Trusted external identifiers retained for this final record.
Cas
476-70-0
Herb
HBIN018710
Npass
NPC306843
Tcmid
2538
Tcmsp
MOL010917
Sym Map
SMIT11881
Tcm Id
61501185511856118571185811859142431424414345164931649416549165501655116552165531971419715
Pub Chem
10154
Tcmbank
TCMBANKIN022036TCMBANKIN036855TCMBANKIN055253
Etcm Ingredient
(+)-boldine
Itcmdb Generated
ITX-INGREDIENT-401D29F4A68AITX-INGREDIENT-9DD9E9165920ITX-INGREDIENT-79BCAE275FA4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.85538
Jx
2.01799
Jy
2.09704
Bic
0.76429
Cic
0.72957
Phi
3.70826
Sic
0.84087
Log D
2.848
Sc 0
24
Sc 1
27
Sc 2
41
Type
Other ingredients
Alog P
3.083
Chi 0
17.0077
Chi 1
11.5452
Chi 2
10.695
In Ch I
InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
Mol Wt
327.3800000000001
Pmi X
240.117
Cas Id
476-70-0
Energy
38.53
Sc 3 C
11
Sc 3 P
61
Smiles
c1(OC([H])([H])[H])c(O[H])c([H])c(C([H])([H])[C@]2([H])c(c(c([H])c(O[H])c3OC([H])([H])[H])C([H])([H])C([H])([H])N2C([H])([H])[H])c34)c4c1[H]
Zagreb
136
37 Flag
37
Chi 3 C
1.83757
Chi 3 P
9.83145
Chi V 0
14.0889
Chi V 1
8.07967
Chi V 2
6.50847
C Count
19
Kappa 1
17.4156
Kappa 2
6.62224
Kappa 3
2.73152
Mol Log P
2.867100000000002
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
92.34
Chi 3 Ch
0
Dipole X
1.3453
Dipole Y
1.21434
Dipole Z
-0.31581
Iac Mean
1.47075
In Ch Ikey
LZJRNLRASBVRRX-ZDUSSCGKSA-N
Is Chiral
0
Ob Score
31.1838691931.184
Suppress
0
Tcm Name
乌药
Admet Bbb
-0.196
Chi V 3 C
0.92387
Chi V 3 P
5.27649
Es Sum D O
0
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
2
Hbd Count
2
Iac Total
66.1841
Jurs Rasa
0.76142
Jurs Rncg
0.18715
Jurs Rncs
7.13881
Jurs Rpcg
0.198
Jurs Rpcs
1.48255
Jurs Rpsa
0.23857
Jurs Sasa
479.292
Jurs Tasa
364.946
Jurs Tpsa
114.346
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
90.9354
Shadow Xz
39.8667
Shadow Yz
38.1342
Shadow Nu
2.60086
Tcm Name2
BO LU DU SHU
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/5.理气药(22-22)/乌药/structure/(+)-boldine.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.83962
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
20.611
Es Sum Ss O
10.823
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7494
Kappa 2 Am
5.65089
Kappa 3 Am
2.24592
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.44
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.52
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
Es Sum S Ch3
5.228
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.325
Jurs Dpsa 1
-124.249
Jurs Dpsa 3
51.6223
Jurs Fnsa 1
0.62961
Jurs Fnsa 2
-1.20484
Jurs Fnsa 3
-0.09098
Jurs Fpsa 1
0.37038
Jurs Fpsa 2
0.21078
Jurs Fpsa 3
0.01673
Jurs Pnsa 1
301.77
Jurs Pnsa 2
-577.47
Jurs Pnsa 3
-43.6015
Jurs Ppsa 1
177.522
Jurs Ppsa 3
8.02076
Jurs Wnsa 1
144.636
Jurs Wnsa 2
-276.777
Jurs Wnsa 3
-20.8979
Jurs Wpsa 1
85.0848
Jurs Wpsa 3
3.84428
Num Pi Bonds
0
Tcm Name En
WU YAO
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
62.843
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.661
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.22
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
3.083
Admet Ext Ppb
-2.81928
Drug Likeness
0.888
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
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
0
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
20
Organic Count
24
Rad Of Gyration
2.75925
Shadow Xyfrac
0.64879
Shadow Xzfrac
0.71789
Shadow Yzfrac
0.70762
Strain Energy
33.07
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
327.147
Molecular Sasa
519.861
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.018
Shadow Ylength
11.6626
Shadow Zlength
4.62078
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
2
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O
Molecular Savol
455.107
Molecule Weight
327.41
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.30187
Admet Solubility
-4.181
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O
Herb Alias Names
476-70-0UniboldinaBoldin(S)-BoldineBoldine chloroform1,10-Dimethoxy-2,9-dihydroxyaporphine(+)-BoldineNSC 65689EINECS 207-509-9
Minimized Energy
5.46
Molecular Weight
327.150
Molecular Volume
261.02
Molecular Weight
327.374
Num Macro Chains
0
Molecular Formula
C19H21NO4
Molecular Formula
C19H21NO4
Molecular Formula
C19H21NO4
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
94.841
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.17
Admet Ext Hepatotoxic
0.948299
Admet Unknown Alog P98
0
Molecular Surface Area
331.7
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
62.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.182
Admet Ext Ppb Applicability#Md
9.98925
Fda Maximum Daily Dose (Fdamdd)
0.919
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0873
Admet Ext Ppb Applicability#Mdpvalue
0.907111
Molecular Fractional Polar Surface Area
0.187
Admet Ext Hepatotoxic Applicability#Md
9.65903
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.102833
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.17648
Quantitative Estimate Of Drug Likeness（Qed）
0.888