Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26433
- Core Entity Id
- 32570
- Source Entity Count
- 1
- Preferred Name
- Micheline b
- Name En
- Pubchem Id
- 10144
- Smiles Canonical
- C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53
- Molecular Formula
- C17H9NO3
- Molecular Weight
- 275.2630
- Inchikey
- MUMCCPUVOAUBAN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2
- Isomeric Smiles
- C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53
- Cas Id
- 475-75-2
- Ob Score
- 14.8255
- Mol Logp
- 3.1749
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4940
- Polar Surface Area
- 48.4200
- Molecular Volume
- 192.0700
- Alogp
- 2.8770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Micheline B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Micheline B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Micheline b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Micheline b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-27-00-06585 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
475-75-2
Role
alias
Source
TCMBank
Preferred
No
Name
475-75-2
Role
alias
Source
HERB_v2
Preferred
No
Name
475-75-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
8H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
8H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
8H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS-008761
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0273167
Role
alias
Source
TCMBank
Preferred
No
Name
C09567
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1549
Role
alias
Source
TCMBank
Preferred
No
Name
Hiriodenine
Role
alias
Source
HERB_v2
Preferred
No
Name
Hiriodenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Liriodenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Liriodenine
Role
alias
Source
HERB_v2
Preferred
No
Name
Liriodenine
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001521
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_001798
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_042088
Role
alias
Source
TCMBank
Preferred
No
Name
NORAPORPHIN-7-ONE, 4,5,6,6a-TETRAHYDRO-1,2-(METHYLENEDIOXY)-
Role
alias
Source
TCMBank
Preferred
No
Name
NSC215254
Role
alias
Source
TCMBank
Preferred
No
Name
NSC93681
Role
alias
Source
TCMBank
Preferred
No
Name
Noraporphin-7-one, 4,5,6,6a-tetradehydro-1,2-(methylenedioxy)-
Role
alias
Source
TCMBank
Preferred
No
Name
Oxoushinsunin
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxoushinsunin
Role
alias
Source
TCMBank
Preferred
No
Name
Oxoushinsunin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxoushinsunine
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxoushinsunine
Role
alias
Source
TCMBank
Preferred
No
Name
Oxoushinsunine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spermatheridin
Role
alias
Source
HERB_v2
Preferred
No
Name
Spermatheridin
Role
alias
Source
TCMBank
Preferred
No
Name
Spermatheridin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spermatheridine
Role
alias
Source
HERB_v2
Preferred
No
Name
Spermatheridine
Role
alias
Source
TCMBank
Preferred
No
Name
Spermatheridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ushinsunine, oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ushinsunine, oxo-
Role
alias
Source
TCMBank
Preferred
No
Name
Ushinsunine, oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
北美鹅掌楸; 莲子; 白兰花; 夜合花; 日本厚朴; 黄缅桂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI MEI E ZHANG QIU; LIAN ZI; BAI LAN HUA; YE HE HUA; RI BEN HOU PO; HUANG MIAN GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellow Poplar; Hindu Lotus Seed; BaiIan FIower; Chinese MagnoIia FIower; Whiteleaf japanese; Champac MicheIia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-27-00-06585 (Beilstein Handbook Reference)475-75-28H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one8H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one (9CI)8H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-8-oneAIDS-008761BRN 0273167C09567CCRIS 1549HiriodenineLiriodenineMEGxp0_001521NCI60_001798NCI60_042088NORAPORPHIN-7-ONE, 4,5,6,6a-TETRAHYDRO-1,2-(METHYLENEDIOXY)-NSC215254NSC93681Noraporphin-7-one, 4,5,6,6a-tetradehydro-1,2-(methylenedioxy)-OxoushinsuninOxoushinsunineSpermatheridinSpermatheridineUshinsunine, oxo-北美鹅掌楸; 莲子; 白兰花; 夜合花; 日本厚朴; 黄缅桂BEI MEI E ZHANG QIU; LIAN ZI; BAI LAN HUA; YE HE HUA; RI BEN HOU PO; HUANG MIAN GUIYellow Poplar; Hindu Lotus Seed; BaiIan FIower; Chinese MagnoIia FIower; Whiteleaf japanese; Champac MicheIia
Cross References
Trusted external identifiers retained for this final record.
Cas
475-75-2
Hit
C0534
Herb
HBIN033393HBIN035497HBIN038467
Npass
NPC278525
Tcmid
1291125391
Tcmsp
MOL004217
Sym Map
SMIT06176SMIT16321SMIT18849
Tcm Id
202252022620227
Pub Chem
10144
Tcmbank
TCMBANKIN058658TCMBANKIN056849
Itcmdb Generated
ITX-INGREDIENT-7B4856BE53F7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74899
Jx
2.01565
Jy
2.08647
Bic
0.73387
Cic
0.64332
Phi
1.99045
Sic
0.85353
Log D
2.877
Sc 0
21
Sc 1
25
Sc 2
38
Type
Other ingredients
Alog P
2.877
Chi 0
13.9743
Chi 1
10.3433
Chi 2
9.57136
In Ch I
InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2
Mol Wt
275.263
Pmi X
185.634
Cas Id
475-75-2
Energy
51.53
Sc 3 C
9
Sc 3 P
59
Smiles
C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53
Zagreb
126
Chi 3 C
1.29233
Chi 3 P
9.13323
Chi V 0
10.9205
Chi V 1
6.69823
Chi V 2
5.11773
Kappa 1
13.44
Kappa 2
5
Kappa 3
1.86153
Mol Log P
3.174900000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
75.399
Chi 3 Ch
0
Dipole X
-1.17771
Dipole Y
-1.55973
Dipole Z
-0.00002
Iac Mean
1.48118
In Ch Ikey
MUMCCPUVOAUBAN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
14.82552214.8255222214.826
Suppress
0
Tcm Name
北美鹅掌楸; 莲子; 白兰花; 夜合花; 日本厚朴; 黄缅桂
Admet Bbb
0.001
Chi V 3 C
0.56956
Chi V 3 P
4.04445
Es Sum D O
12.66
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
4
Hbd Count
0
Iac Total
44.4356
Jurs Rasa
0.75734
Jurs Rncg
0.21514
Jurs Rncs
5.34794
Jurs Rpcg
0.25713
Jurs Rpcs
1.86317
Jurs Rpsa
0.24265
Jurs Sasa
410.121
Jurs Tasa
310.603
Jurs Tpsa
99.518
Num Atoms
21
Num Bonds
25
Num Rings
5
Shadow Xy
74.7594
Shadow Xz
28.9219
Shadow Yz
28.0125
Shadow Nu
3.08313
Tcm Name2
BEI MEI E ZHANG QIU; LIAN ZI; BAI LAN HUA; YE HE HUA; RI BEN HOU PO; HUANG MIAN GUI
V Adj Equ
224.92
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/6539.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
1.95441
Es Sum Aa N
4.296
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
11.175
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.138
Kappa 2 Am
3.75286
Kappa 3 Am
1.30517
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
13.029
Es Sum Aa Nh
0
Es Sum Aaa C
1.798
Es Sum Aas C
4.373
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.04
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-140.577
Jurs Dpsa 3
48.8688
Jurs Fnsa 1
0.67138
Jurs Fnsa 2
-0.98591
Jurs Fnsa 3
-0.08596
Jurs Fpsa 1
0.32861
Jurs Fpsa 2
0.27109
Jurs Fpsa 3
0.0332
Jurs Pnsa 1
275.349
Jurs Pnsa 2
-404.341
Jurs Pnsa 3
-35.2499
Jurs Ppsa 1
134.772
Jurs Ppsa 3
13.6188
Jurs Wnsa 1
112.926
Jurs Wnsa 2
-165.828
Jurs Wnsa 3
-14.4567
Jurs Wpsa 1
55.2726
Jurs Wpsa 3
5.58537
Num Pi Bonds
0
Tcm Name En
Yellow Poplar; Hindu Lotus Seed; BaiIan FIower; Chinese MagnoIia FIower; Whiteleaf japanese; Champac MicheIia
Admet Psa 2 D
46.422
Es Count Aa N
1
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.205
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
4
Num H Donors
0
Admet Alog P98
2.877
Admet Ext Ppb
6.14592
Drug Likeness
0.494
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
2
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
1
Es Count S Ch3
0
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
4
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
24
Organic Count
21
Rad Of Gyration
2.84155
Shadow Xyfrac
0.70625
Shadow Xzfrac
0.81132
Shadow Yzfrac
0.8159
Strain Energy
44.31
Es Count Ss Ch2
1
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
275.058
Molecular Sasa
432.413
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4837
Shadow Ylength
10.097
Shadow Zlength
3.40032
Admet Bbb Level
1
Isomeric Smiles
C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53
Molecular Savol
389.083
Molecule Weight
275.27
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.39486
Admet Solubility
-5.106
Canonical Smiles
C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53
Herb Alias Names
Liriodenine475-75-2OxoushinsunineSpermatheridinSpermatheridineOxoushinsuninUshinsunine, oxo-Hiriodenine8H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-8-one
Minimized Energy
7.22
Molecular Volume
192.07
Molecular Weight
275.26 g/mol
Num Macro Chains
0
Molecular Formula
C17H9NO3
Molecular Formula
C17H9NO3
Num Rotatable Bonds
0
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
21
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
69.7776
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.935
Admet Ext Hepatotoxic
3.14043
Admet Unknown Alog P98
0
Molecular Surface Area
239.8
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
4
Molecular Polar Surface Area
48.42
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.161
Admet Ext Ppb Applicability#Md
12.9474
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.3251
Admet Ext Ppb Applicability#Mdpvalue
0.006703
Molecular Fractional Polar Surface Area
0.201
Admet Ext Hepatotoxic Applicability#Md
12.5642
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000014