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Herb: 11Ingredient: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27879
- Core Entity Id
- 34172
- Source Entity Count
- 1
- Preferred Name
- Norboldine
- Name En
- Pubchem Id
- 22179
- Smiles Canonical
- COc1cc2c(cc1O)C[C@@H]1NCCc3cc(O)c(OC)c-2c31
- Molecular Formula
- C18H19NO4
- Molecular Weight
- 313.3530
- Inchikey
- KYVJVURXKAZJRK-LBPRGKRZSA-N
- Inchi
- InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1
- Isomeric Smiles
- COC1=C(C=C2C[C@H]3C4=C(C2=C1)C(=C(C=C4CCN3)O)OC)O
- Cas Id
- 5890-18-6
- Ob Score
- 40.9176
- Mol Logp
- 2.5249
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7950
- Polar Surface Area
- 70.9500
- Molecular Volume
- 250.0400
- Alogp
- 2.5470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Norboldine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Norboldine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Norboldine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Norboldine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
norboldine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
乌药
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU YAO
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Norboldine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Norboldine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aS)-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aS)-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,10-Dimethoxy-6a-alpha-noraporphine-2,9-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,10-Dimethoxy-6a-alpha-noraporphine-2,9-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Dibenzo(de,g)quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Dibenzo(de,g)quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
5890-18-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5890-18-6
Role
alias
Source
HERB_v2
Preferred
No
Name
5MT88IS14F
Role
alias
Source
itcmdb_public
Preferred
No
Name
5MT88IS14F
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethoxy-1,10 dihydroxy-2,9 nor-aporphine
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethoxy-1,10 dihydroxy-2,9 nor-aporphine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Laurolistine
Role
alias
Source
HERB_v2
Preferred
No
Name
Laurolistine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Laurolitsine
Role
alias
Source
HERB_v2
Preferred
No
Name
Laurolitsine
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
(9S)-4,16-DIMETHOXY-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2(7),3,5,13,15-HEXAENE-5,15-DIOL
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-1,10-Dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
Role
alias
Source
TCMBank
Preferred
No
Name
1,10-Dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-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-, (6aS)-
Role
alias
Source
TCMBank
Preferred
No
Name
568-39-8
Role
alias
Source
TCMBank
Preferred
No
Name
6a-alpha-NORAPORPHINE-2,9-DIOL, 1,10-DIMETHOXY-
Role
alias
Source
TCMBank
Preferred
No
Name
890L186
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2JVN
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS161652
Role
alias
Source
TCMBank
Preferred
No
Name
API0008028
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50292446
Role
alias
Source
TCMBank
Preferred
No
Name
C16984
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:66557
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL487388
Role
alias
Source
TCMBank
Preferred
No
Name
D09GXL
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30207641
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethoxy-1,10 dihydroxy-2,9 nor-aporphine [French]
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
LS-97013
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD06809897
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-5MT88IS14F
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC2559362
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
乌药WU YAO(+)-Norboldine(6aS)-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol1,10-Dimethoxy-6a-alpha-noraporphine-2,9-diol4H-Dibenzo(de,g)quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-5890-18-65MT88IS14FDimethoxy-1,10 dihydroxy-2,9 nor-aporphineLaurolistineLaurolitsine5.理气药(22-22)qi-regulating medicinal(9S)-4,16-DIMETHOXY-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2(7),3,5,13,15-HEXAENE-5,15-DIOL(S)-1,10-Dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol1,10-Dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol4H-Dibenzo[de,g]quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-, (6aS)-568-39-86a-alpha-NORAPORPHINE-2,9-DIOL, 1,10-DIMETHOXY-890L186AC1L2JVNAIDS161652API0008028BDBM50292446C16984CHEBI:66557CHEMBL487388D09GXLDTXSID30207641Dimethoxy-1,10 dihydroxy-2,9 nor-aporphine [French]InChI=1/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2HLS-97013MFCD06809897UNII-5MT88IS14FZINC2559362
Cross References
Trusted external identifiers retained for this final record.
Cas
5890-18-6
Herb
HBIN037302HBIN032762
Npass
NPC26240
Tcmid
12568
Tcmsp
MOL010907
Sym Map
SMIT11873SMIT16257
Tcm Id
2043430501585618391183922043523048
Pub Chem
22179628557
Tcmbank
TCMBANKIN012026TCMBANKIN061558
Etcm Ingredient
Norboldine
Itcmdb Generated
ITX-INGREDIENT-02489452E09EITX-INGREDIENT-F80A529EB9B5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.76226
Jx
2.0147
Jy
2.09072
Bic
0.75245
Cic
0.76129
Phi
3.47843
Sic
0.8317
Log D
1.045
Sc 0
23
Sc 1
26
Sc 2
39
Type
Other ingredients
Alog P
2.547
Chi 0
16.1375
Chi 1
11.1346
Chi 2
10.1675
In Ch I
InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1
Mol Wt
313.353
Pmi X
207.053
Cas Id
5890-18-6
Energy
40.25
Sc 3 C
10
Sc 3 P
58
Smiles
c1(O[H])c([H])c2c([C@]([H])(C([H])([H])c(c([H])c(O[H])c(OC([H])([H])[H])c3[H])c34)N([H])C([H])([H])C2([H])[H])c4c1OC([H])([H])[H]
Zagreb
130
37 Flag
37
Chi 3 C
1.63245
Chi 3 P
9.33811
Chi V 0
13.1416
Chi V 1
7.70026
Chi V 2
6.01877
C Count
18
Kappa 1
16.4674
Kappa 2
6.37869
Kappa 3
2.61593
Mol Log P
2.524900000000001
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
87.045
Chi 3 Ch
0
Dipole X
-1.7784
Dipole Y
-0.6976
Dipole Z
-0.34565
Iac Mean
1.49304
In Ch Ikey
KYVJVURXKAZJRK-LBPRGKRZSA-N
Is Chiral
0
Ob Score
40.9175856340.918
Suppress
0
Tcm Name
乌药
Admet Bbb
-0.511
Chi V 3 C
0.75207
Chi V 3 P
4.82167
Es Sum D O
0
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
2
Hbd Count
3
Iac Total
62.7081
Jurs Rasa
0.71165
Jurs Rncg
0.18728
Jurs Rncs
8.86934
Jurs Rpcg
0.19976
Jurs Rpcs
1.39922
Jurs Rpsa
0.28834
Jurs Sasa
460.89
Jurs Tasa
327.993
Jurs Tpsa
132.897
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
85.9786
Shadow Xz
40.065
Shadow Yz
33.0832
Shadow Nu
2.60007
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/5.理气药(22-22)/乌药/structure/norboldine.mol2
Chi V 3 Ch
0
Dipole Mag
1.94133
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
20.466
Es Sum Ss O
10.753
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.8085
Kappa 2 Am
5.40258
Kappa 3 Am
2.12896
Num Hdonors
3
Num Chains
4
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
5.386
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.391
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
3.096
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.526
Es Sum Sss N
0
Jurs Dpsa 1
-158.499
Jurs Dpsa 3
56.8897
Jurs Fnsa 1
0.67194
Jurs Fnsa 2
-1.28504
Jurs Fnsa 3
-0.106
Jurs Fpsa 1
0.32805
Jurs Fpsa 2
0.18505
Jurs Fpsa 3
0.01744
Jurs Pnsa 1
309.695
Jurs Pnsa 2
-592.26
Jurs Pnsa 3
-48.8514
Jurs Ppsa 1
151.195
Jurs Ppsa 3
8.03825
Jurs Wnsa 1
142.735
Jurs Wnsa 2
-272.967
Jurs Wnsa 3
-22.5151
Jurs Wpsa 1
69.6844
Jurs Wpsa 3
3.70475
Num Pi Bonds
0
Tcm Name En
WU YAO
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
72.301
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
2.543
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.169
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
2.547
Admet Ext Ppb
-3.01019
Drug Likeness
0.795
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
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
20
Organic Count
23
Rad Of Gyration
2.98286
Shadow Xyfrac
0.718
Shadow Xzfrac
0.72361
Shadow Yzfrac
0.71833
Strain Energy
34.14
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
313.131
Molecular Sasa
505.457
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9984
Shadow Ylength
9.98029
Shadow Zlength
4.61463
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C2C[C@H]3C4=C(C2=C1)C(=C(C=C4CCN3)O)OC)O
Molecular Savol
443.688
Molecule Weight
313.38
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.06953
Admet Solubility
-3.842
Canonical Smiles
COC1=C(C=C2CC3C4=C(C2=C1)C(=C(C=C4CCN3)O)OC)O
Herb Alias Names
Laurolitsine5890-18-6Laurolistine(+)-Norboldine(6aS)-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diolDimethoxy-1,10 dihydroxy-2,9 nor-aporphine1,10-Dimethoxy-6a-alpha-noraporphine-2,9-diol4H-Dibenzo(de,g)quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-5MT88IS14F
Minimized Energy
6.11
Molecular Weight
313.130
Molecular Volume
250.04
Molecular Weight
313.348
Num Macro Chains
0
Molecular Formula
C18H19NO4
Molecular Formula
C18H19NO4
Molecular Formula
C18H19NO4
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
114.803
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.517
Admet Ext Hepatotoxic
1.81722
Admet Unknown Alog P98
0
Molecular Surface Area
305.09
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
70.95
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.227
Admet Ext Ppb Applicability#Md
9.99955
Fda Maximum Daily Dose (Fdamdd)
0.934
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.4221
Admet Ext Ppb Applicability#Mdpvalue
0.904732
Molecular Fractional Polar Surface Area
0.232
Admet Ext Hepatotoxic Applicability#Md
9.90284
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.060874
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.110456
Quantitative Estimate Of Drug Likeness（Qed）
0.795