Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26432
- Core Entity Id
- 32569
- Source Entity Count
- 1
- Preferred Name
- Micheline a
- Name En
- Pubchem Id
- 197018
- Smiles Canonical
- CN1CCC2=CC3=C(C4=C2C1C(C5=CC=CC=C54)O)OCO3
- Molecular Formula
- C18H17NO3
- Molecular Weight
- 295.3380
- Inchikey
- NVMGTUCOAQKLLO-DLBZAZTESA-N
- Inchi
- InChI=1S/C18H17NO3/c1-19-7-6-10-8-13-18(22-9-21-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-5,8,16-17,20H,6-7,9H2,1H3/t16-,17+/m0/s1
- Isomeric Smiles
- CN1CCC2=CC3=C(C4=C2[C@H]1[C@@H](C5=CC=CC=C54)O)OCO3
- Cas Id
- Ob Score
- Mol Logp
- 2.6583
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.8110
- Polar Surface Area
- 41.9300
- Molecular Volume
- 233.2300
- Alogp
- 2.5360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Micheline A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Micheline a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Micheline a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
micheline a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2LA42ES95N
Role
alias
Source
itcmdb_public
Preferred
No
Name
2LA42ES95N
Role
alias
Source
HERB_v2
Preferred
No
Name
3175-89-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3175-89-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6a-beta-Aporphin-7-alpha-ol, 1,2-(methylenedioxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6a-beta-Aporphin-7-alpha-ol, 1,2-(methylenedioxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 3811
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 3811
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1617041
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1617041
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11033746
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11033746
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2LA42ES95N
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2LA42ES95N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ushinsunin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ushinsunin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ushinsunine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ushinsunine
Role
alias
Source
HERB_v2
Preferred
No
Name
乌心石;白兰花;黄缅桂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU XIN SHI;BAI LAN HUA;HUANG MIAN GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Formosan Michelia*;Bailan Flower;Champac Michelia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2LA42ES95N3175-89-16a-beta-Aporphin-7-alpha-ol, 1,2-(methylenedioxy)-CCRIS 3811CHEMBL1617041SCHEMBL11033746UNII-2LA42ES95NUshinsuninUshinsunine乌心石;白兰花;黄缅桂WU XIN SHI;BAI LAN HUA;HUANG MIAN GUIFormosan Michelia*;Bailan Flower;Champac Michelia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035496
Npass
NPC261206
Tcmid
14821
Tcm Id
232562664
Pub Chem
197018
Tcmbank
TCMBANKIN029090TCMBANKIN053581
Etcm Ingredient
Micheline A
Itcmdb Generated
ITX-INGREDIENT-DF16F181EDBEITX-INGREDIENT-9C7CB5B3B493
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.87966
Jx
1.85518
Jy
1.92277
Bic
0.77593
Cic
0.57976
Phi
2.55551
Sic
0.86999
Log D
1.065
Sc 0
22
Sc 1
26
Sc 2
40
Alog P
2.536
Chi 0
14.8446
Chi 1
10.754
Chi 2
10.1086
In Ch I
InChI=1S/C18H17NO3/c1-19-7-6-10-8-13-18(22-9-21-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-5,8,16-17,20H,6-7,9H2,1H3/t16-,17+/m0/s1
Mol Wt
295.3380000000001
Pmi X
229.64
Energy
48.57
Sc 3 C
10
Sc 3 P
62
Smiles
CN1CCC2=CC3=C(C4=C2C1C(C5=CC=CC=C54)O)OCO3
Zagreb
132
Chi 3 C
1.50306
Chi 3 P
9.55255
Chi V 0
12.3737
Chi V 1
7.68437
Chi V 2
6.26568
Kappa 1
14.3521
Kappa 2
5.25
Kappa 3
1.9771
Mol Log P
2.658300000000001
Sc 3 Ch
0
Alog P Mr
83
Chi 3 Ch
0
Dipole X
-4.92769
Dipole Y
-0.31826
Dipole Z
-1.16975
Iac Mean
1.45718
In Ch Ikey
NVMGTUCOAQKLLO-DLBZAZTESA-N
Is Chiral
0
Tcm Name
乌心石;白兰花;黄缅桂
Admet Bbb
-0.035
Chi V 3 C
0.83383
Chi V 3 P
5.14148
Es Sum D O
0
Es Sum T N
0
E Adj Equ
354.616
E Adj Mag
505.754
Hba Count
2
Hbd Count
1
Iac Total
56.8303
Jurs Rasa
0.82547
Jurs Rncg
0.23122
Jurs Rncs
8.32441
Jurs Rpcg
0.27695
Jurs Rpcs
13.9805
Jurs Rpsa
0.17452
Jurs Sasa
435.08
Jurs Tasa
359.149
Jurs Tpsa
75.9303
Num Atoms
22
Num Bonds
26
Num Rings
5
Shadow Xy
76.7375
Shadow Xz
38.7094
Shadow Yz
41.4159
Shadow Nu
2.04547
Tcm Name2
WU XIN SHI;BAI LAN HUA;HUANG MIAN GUI
V Adj Equ
238.196
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/5914.mol2
Reference
6, 658;6658
Chi V 3 Ch
0
Dipole Mag
5.0746
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
10.931
Es Sum Ss O
11.41
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7875
Kappa 2 Am
4.39658
Kappa 3 Am
1.58909
Num Hdonors
1
Num Chains
2
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
10.18
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.313
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
2.082
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.244
Jurs Dpsa 1
-214.325
Jurs Dpsa 3
46.5092
Jurs Fnsa 1
0.7463
Jurs Fnsa 2
-1.24692
Jurs Fnsa 3
-0.0819
Jurs Fpsa 1
0.25369
Jurs Fpsa 2
0.14529
Jurs Fpsa 3
0.025
Jurs Pnsa 1
324.702
Jurs Pnsa 2
-542.508
Jurs Pnsa 3
-35.6311
Jurs Ppsa 1
110.377
Jurs Ppsa 3
10.8781
Jurs Wnsa 1
141.271
Jurs Wnsa 2
-236.034
Jurs Wnsa 3
-15.5024
Jurs Wpsa 1
48.023
Jurs Wpsa 3
4.73284
Num Pi Bonds
0
Tcm Name En
Formosan Michelia*;Bailan Flower;Champac Michelia
Admet Psa 2 D
42.028
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.187
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.518
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.536
Admet Ext Ppb
0.734335
Drug Likeness
0.811
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
1
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
4
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
24
Organic Count
22
Rad Of Gyration
2.72826
Shadow Xyfrac
0.6133
Shadow Xzfrac
0.63282
Shadow Yzfrac
0.61835
Strain Energy
35.45
Es Count Ss Ch2
3
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
295.121
Molecular Sasa
466.931
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.6897
Shadow Ylength
11.7048
Shadow Zlength
5.72227
Admet Bbb Level
2
Isomeric Smiles
CN1CCC2=CC3=C(C4=C2[C@H]1[C@@H](C5=CC=CC=C54)O)OCO3
Molecular Savol
410.843
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.651888
Admet Solubility
-4.194
Canonical Smiles
CN1CCC2=CC3=C(C4=C2C1C(C5=CC=CC=C54)O)OCO3
Herb Alias Names
UshinsunineUshinsunin3175-89-16a-beta-Aporphin-7-alpha-ol, 1,2-(methylenedioxy)-2LA42ES95NCCRIS 3811UNII-2LA42ES95NCHEMBL1617041SCHEMBL11033746
Minimized Energy
13.12
Molecular Weight
295.120
Molecular Volume
233.23
Molecular Weight
295.3 g/mol
Num Macro Chains
0
Molecular Formula
C18H17NO3
Molecular Formula
C18H17NO3
Molecular Formula
C18H17NO3
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
59.3394
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.928
Admet Ext Hepatotoxic
1.50133
Admet Unknown Alog P98
0
Molecular Surface Area
274.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
41.93
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.127
Admet Ext Ppb Applicability#Md
10.6805
Fda Maximum Daily Dose (Fdamdd)
0.889
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5769
Admet Ext Ppb Applicability#Mdpvalue
0.651124
Molecular Fractional Polar Surface Area
0.152
Admet Ext Hepatotoxic Applicability#Md
10.7723
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000006
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.012465
Quantitative Estimate Of Drug Likeness（Qed）
0.811