Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 21Links: 33
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16960
- Core Entity Id
- 22020
- Source Entity Count
- 1
- Preferred Name
- Eximine
- Name En
- Pubchem Id
- 101300
- Smiles Canonical
- CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3
- Molecular Formula
- C20H21NO4
- Molecular Weight
- 339.3910
- Inchikey
- YJWBWQWUHVXPNC-AWEZNQCLSA-N
- Inchi
- InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)OC)OCO3
- Cas Id
- Ob Score
- Mol Logp
- 3.1846
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8400
- Polar Surface Area
- 40.1600
- Molecular Volume
- 278.8500
- Alogp
- 2.3130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Dicentrine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Dicentrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Dicentrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Dicentrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-dicentrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-dicentrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eximine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eximine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eximine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eximine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-Dicentrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
L-dicentrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-dicentrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-dicentrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
无爷藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
细小荷包牡丹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
药用黑面神叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU YE TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XI XIAO HE BAO MU DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YAO YONG HEI MIAN SHEN YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Filiform Cassytha
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Little B leedingheart*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Medicinal Breynia Leaf*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Dicentrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Dicentrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(-)-Dicentrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(-)-Dicentrine
Role
alias
Source
HERB_v2
Preferred
No
Name
28832-07-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
28832-07-7
Role
alias
Source
HERB_v2
Preferred
No
Name
517-66-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
517-66-8
Role
alias
Source
HERB_v2
Preferred
No
Name
5O9KK11109
Role
alias
Source
itcmdb_public
Preferred
No
Name
5O9KK11109
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 3806
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 3806
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dicentrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dicentrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dicentrine L-form [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Dicentrine L-form [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-DICENTRINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-DICENTRINE
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000575015
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000575015
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-251699
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-251699
Role
alias
Source
itcmdb_public
Preferred
No
Name
O,N-Dimethyllitseferine
Role
alias
Source
HERB_v2
Preferred
No
Name
O,N-Dimethyllitseferine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5O9KK11109
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5O9KK11109
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Dicentrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-Dicentrine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-DicentrineL-Dicentrine无爷藤细小荷包牡丹药用黑面神叶WU YE TENGXI XIAO HE BAO MU DANYAO YONG HEI MIAN SHEN YEFiliform CassythaLittle B leedingheart*Medicinal Breynia Leaf*(R)-(-)-Dicentrine28832-07-7517-66-85O9KK11109CCRIS 3806DicentrinDicentrine L-form [MI]MLS000575015NSC-251699O,N-DimethyllitseferineUNII-5O9KK11109d-Dicentrine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023641HBIN026304HBIN032816
Npass
NPC167546NPC16805NPC63997
Tcmid
309063338954167694
Sym Map
SMIT19169
Tcm Id
172709843
Pub Chem
101300317843
Tcmbank
TCMBANKIN024649TCMBANKIN043649TCMBANKIN055700TCMBANKIN061363
Etcm Ingredient
(-)-DicentrineEximineL-dicentrine
Itcmdb Generated
ITX-INGREDIENT-1F646AC9B7AEITX-INGREDIENT-381ACF4BFCA5ITX-INGREDIENT-9E4EA3771B95ITX-INGREDIENT-A56C94F1357FITX-INGREDIENT-C27D1FEFD1FEITX-INGREDIENT-F3DB18DA13CC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.97366
Jx
1.70463
Jy
1.78374
Bic
0.78106
Cic
0.67019
Phi
3.62334
Sic
0.85568
Log D
0.752
Sc 0
25
Sc 1
29
Sc 2
44
Type
Other ingredients
Alog P
2.313
Chi 0
17.129
Chi 1
12.207
Chi 2
11.1915
In Ch I
InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m1/s1
Mol Wt
339.3910000000001
Pmi X
275.882
Energy
40.65
Sc 3 C
11
Sc 3 P
67
Smiles
CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3c1([H])c(C2=C([C@@]([H])(C([H])([H])C3=C2OC([H])([H])O3)C([H])([H])C([H])([H])N4C([H])([H])[H])[C@]4([H])C5([H])[H])c5c([H])c(OC([H])([H])[H])c1OC([H])([H])[H]
Zagreb
146
Chi 3 C
1.6995
Chi 3 P
10.5953
Chi V 0
14.9251
Chi V 1
8.89588
Chi V 2
7.24376
Kappa 1
17.1225
Kappa 2
6.55785
Kappa 3
2.58765
Mol Log P
3.184600000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
96.465
Chi 3 Ch
0
Dipole X
0.05641
Dipole Y
-4.48866
Dipole Z
-0.21239
Iac Mean
1.44995
In Ch Ikey
YJWBWQWUHVXPNC-AWEZNQCLSA-NYJWBWQWUHVXPNC-CQSZACIVSA-N
Is Chiral
0
Suppress
0
Tcm Name
无爷藤细小荷包牡丹药用黑面神叶
Admet Bbb
-0.057
Chi V 3 C
0.97931
Chi V 3 P
6.09034
Es Sum D O
0
Es Sum T N
0
E Adj Equ
406.645
E Adj Mag
568.43
Hba Count
4
Hbd Count
0
Iac Total
69.5977
Jurs Rasa
0.86565
Jurs Rncg
0.1901
Jurs Rncs
1.91472
Jurs Rpcg
0.22358
Jurs Rpcs
10.5301
Jurs Rpsa
0.13434
Jurs Sasa
495.241
Jurs Tasa
428.709
Jurs Tpsa
66.5324
Num Atoms
25
Num Bonds
29
Num Rings
5
Shadow Xy
93.0074
Shadow Xz
44.3946
Shadow Yz
38.5431
Shadow Nu
3.0113
Tcm Name2
WU YE TENGXI XIAO HE BAO MU DANYAO YONG HEI MIAN SHEN YE
V Adj Equ
278.592
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/2260.mol2/TCM_database/2007_3d_all/05417.mol2/TCM_database/2007_3d_all/07695.mol2
Reference
2583658658, 4969
Chi V 3 Ch
0
Dipole Mag
4.49403
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
0
Es Sum Ss O
22.812
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7314
Kappa 2 Am
5.75813
Kappa 3 Am
2.20397
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.232
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.05
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
4.731
Es Sum S Ch3
5.605
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.479
Jurs Dpsa 1
-35.3755
Jurs Dpsa 3
40.6609
Jurs Fnsa 1
0.53571
Jurs Fnsa 2
-0.97654
Jurs Fnsa 3
-0.05102
Jurs Fpsa 1
0.46428
Jurs Fpsa 2
0.32843
Jurs Fpsa 3
0.03109
Jurs Pnsa 1
265.308
Jurs Pnsa 2
-483.619
Jurs Pnsa 3
-25.2634
Jurs Ppsa 1
229.933
Jurs Ppsa 3
15.3975
Jurs Wnsa 1
131.392
Jurs Wnsa 2
-239.508
Jurs Wnsa 3
-12.5115
Jurs Wpsa 1
113.872
Jurs Wpsa 3
7.62549
Num Pi Bonds
0
Tcm Name En
Filiform CassythaLittle B leedingheart* Medicinal Breynia Leaf*
Admet Psa 2 D
39.072
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
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.607
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.981
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
2.313
Admet Ext Ppb
-0.082988
Drug Likeness
0.84
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
0
Es Count Dss C
4
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
23
Num Ring Bonds
24
Organic Count
25
Rad Of Gyration
3.06262
Shadow Xyfrac
0.58993
Shadow Xzfrac
0.74497
Shadow Yzfrac
0.73618
Strain Energy
22.48
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
341.163
Molecular Sasa
533.124
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3959
Shadow Ylength
11.7691
Shadow Zlength
4.44854
Admet Bbb Level
2
Isomeric Smiles
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)OC)OCO3CN1CCC2=CC3=C(C4=C2[C@H]1CC5=CC(=C(C=C54)OC)OC)OCO3
Molecular Savol
462.209
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.51294
Admet Solubility
-4.396
Canonical Smiles
CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3
Herb Alias Names
28832-07-7L-DICENTRINEDicentrine, (-)-(R)-(-)-DicentrineDicentrine L-form [MI]NSC-251699UNII-5O9KK111095O9KK11109MLS000575015
Minimized Energy
18.17
Molecular Weight
339.150376.120
Molecular Volume
278.85
Molecular Weight
339.4 g/mol341.401
Num Macro Chains
0
Molecular Formula
C19H20O8C20H21NO4
Molecular Formula
C20H21NO4C20H23NO4
Molecular Formula
C20H21NO4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
35.8993
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.182
Admet Ext Hepatotoxic
-5.88744
Admet Unknown Alog P98
0
Molecular Surface Area
337.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
40.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.067
Admet Ext Ppb Applicability#Md
14.4374
Fda Maximum Daily Dose (Fdamdd)
0.0020.9130.963
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.4683
Admet Ext Ppb Applicability#Mdpvalue
0.000013
Molecular Fractional Polar Surface Area
0.119
Admet Ext Hepatotoxic Applicability#Md
13.031
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000002
Quantitative Estimate Of Drug Likeness（Qed）
0.5540.840