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
- 19480
- Core Entity Id
- 24834
- Source Entity Count
- 1
- Preferred Name
- Fumaricine
- Name En
- Pubchem Id
- 21770852
- Smiles Canonical
- COc1cc2c(cc1OC)[C@@]1(Cc3ccc4c(c3[C@@H]1O)OCO4)N(C)CC2
- Molecular Formula
- C21H23NO5
- Molecular Weight
- 369.4170
- Inchikey
- QDNMFIYGVRUVCE-LEWJYISDSA-N
- Inchi
- InChI=1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/t20-,21+/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C=C2[C@@]13CC4=C([C@@H]3O)C5=C(C=C4)OCO5)OC)OC
- Cas Id
- 24181-77-9
- Ob Score
- 43.9500
- Mol Logp
- 2.4054
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8770
- Polar Surface Area
- 60.3900
- Molecular Volume
- 298.0600
- Alogp
- 2.7460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1S,8'R)-6,7-Dimethoxy-2-Methylspiro[3,4-Dihydroisoquinoline-1,7'-6,8-Dihydrocyclopenta[G][1,3]Benzodioxole]-8'-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,8'R)-6,7-Dimethoxy-2-Methylspiro[3,4-Dihydroisoquinoline-1,7'-6,8-Dihydrocyclopenta[G][1,3]Benzodioxole]-8'-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,8'R)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,8'R)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1s,8'r)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1s,8'r)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fumaricine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fumaricine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fumaricine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fumaricine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fumaricine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
药用球果紫堇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAO YONG QIU GUO ZI JIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicinal Fumaria
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Fumaricine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Fumaricine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,8'S)-6,7-dimethoxy-2-methyl-8'-spiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,8'S)-6,7-dimethoxy-2-methyl-spiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,8'S)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,8'S)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,8'R)-6,7-dimethoxy-2-methyl-8'-spiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,8'R)-6,7-dimethoxy-2-methyl-spiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol
Role
alias
Source
TCMBank
Preferred
No
Name
24181-77-9
Role
alias
Source
HERB_v2
Preferred
No
Name
24181-77-9
Role
alias
Source
TCMBank
Preferred
No
Name
24181-77-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6',7'-DIMETHOXY-2'-METHYL-3',4',6,8-TETRAHYDRO-2H-SPIRO[INDENO[4,5-D][1,3]DIOXOLE-7,1'-ISOQUINOLIN]-8-OL
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9CGT
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CGT
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1LD0NJ
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001324
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-A87196087-001-01-3
Role
alias
Source
TCMBank
Preferred
No
Name
C09444
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09444
Role
alias
Source
HERB_v2
Preferred
No
Name
C09444
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5191
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5191
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40947001
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40947001
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydroparfumidine
Role
alias
Source
TCMBank
Preferred
No
Name
Fumaricin
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-005-945-964
Role
alias
Source
TCMBank
Preferred
No
Name
NS00094113
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094113
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methylfumarophycinol
Role
alias
Source
TCMBank
Preferred
No
Name
Q27106684
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106684
Role
alias
Source
HERB_v2
Preferred
No
Name
QDNMFIYGVRUVCE-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL15484061
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15484061
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinolin]-8-ol, 3',4',6,8-tetrahydro-6',7'-dimethoxy-2'-methyl-, (7S-trans)-
Role
alias
Source
TCMBank
Preferred
No
Name
Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinolin]-8-ol, 3',4',6,8-tetrahydro-6',7'-dimethoxy-2'-methyl-, trans-(-)-
Role
alias
Source
TCMBank
Preferred
No
Name
fumaricine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,8'R)-6,7-Dimethoxy-2-Methylspiro[3,4-Dihydroisoquinoline-1,7'-6,8-Dihydrocyclopenta[G][1,3]Benzodioxole]-8'-Ol药用球果紫堇YAO YONG QIU GUO ZI JINMedicinal Fumaria(+)-Fumaricine(1R,8'S)-6,7-dimethoxy-2-methyl-8'-spiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]ol(1R,8'S)-6,7-dimethoxy-2-methyl-spiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol(1R,8'S)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol(1S,8'R)-6,7-dimethoxy-2-methyl-8'-spiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]ol(1S,8'R)-6,7-dimethoxy-2-methyl-spiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol24181-77-96',7'-DIMETHOXY-2'-METHYL-3',4',6,8-TETRAHYDRO-2H-SPIRO[INDENO[4,5-D][1,3]DIOXOLE-7,1'-ISOQUINOLIN]-8-OL6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-olAC1L9CGTAC1LD0NJACon1_001324BRD-A87196087-001-01-3C09444CHEBI:5191DTXSID40947001DihydroparfumidineFumaricinMolPort-005-945-964NS00094113O-MethylfumarophycinolQ27106684QDNMFIYGVRUVCE-UHFFFAOYSA-NSCHEMBL15484061Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinolin]-8-ol, 3',4',6,8-tetrahydro-6',7'-dimethoxy-2'-methyl-, (7S-trans)-Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinolin]-8-ol, 3',4',6,8-tetrahydro-6',7'-dimethoxy-2'-methyl-, trans-(-)-
Cross References
Trusted external identifiers retained for this final record.
Cas
24181-77-9
Herb
HBIN003321HBIN026828
Npass
NPC45960
Tcmid
7996
Tcmsp
MOL004210MOL013304
Sym Map
SMIT06171SMIT13974SMIT15420
Pub Chem
21770852442236609998
Tcmbank
TCMBANKIN013812TCMBANKIN041371
Etcm Ingredient
(1S,8'R)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-olFumaricine
Itcmdb Generated
ITX-INGREDIENT-50F0891705F7ITX-INGREDIENT-CF3CB50D0309
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.77842
Jx
1.65431
Jy
1.73551
Bic
0.7253
Cic
0.97646
Phi
3.91209
Sic
0.79463
Log D
1.35
Sc 0
27
Sc 1
31
Sc 2
48
Type
Other ingredients
Alog P
2.746
Chi 0
18.7588
Chi 1
13.0957
Chi 2
12.0278
In Ch I
InChI=1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/t20-,21+/m0/s1InChI=1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/t20-,21+/m1/s1
Mol Wt
369.4170000000001
Pmi X
223.351
Cas Id
24181-77-9
Energy
195.81
Sc 3 C
14
Sc 3 P
75
Smiles
C([H])([H])([H])Oc1c([H])c(C([H])([H])C([H])([H])N(C([H])([H])[H])[C@@]23C([H])([H])c(c([H])c([H])c(OC([H])([H])O4)c45)c5[C@@]2(O[H])[H])c3c([H])c1OC([H])([H])[H]
Zagreb
158
37 Flag
37
Chi 3 C
2.01894
Chi 3 P
11.7306
Chi V 0
15.7426
Chi V 1
9.15898
Chi V 2
7.41161
C Count
21
Kappa 1
18.9927
Kappa 2
7.05295
Kappa 3
2.6624
Mol Log P
2.405400000000001
N Count
1
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
100.047
Chi 3 Ch
0
Dipole X
4.69775
Dipole Y
-1.23146
Dipole Z
-0.23864
Iac Mean
1.48605
In Ch Ikey
QDNMFIYGVRUVCE-LEWJYISDSA-NQDNMFIYGVRUVCE-RTWAWAEBSA-N
Is Chiral
0
Ob Score
43.9543.95011343.95011349.9155087029.9155099.916
Suppress
01
Tcm Name
药用球果紫堇
Admet Bbb
-0.253
Chi V 3 C
1.13588
Chi V 3 P
6.3272
Es Sum D O
0
Es Sum T N
0
E Adj Equ
450.388
E Adj Mag
632.156
Hba Count
4
Hbd Count
1
Iac Total
74.3026
Jurs Rasa
0.80675
Jurs Rncg
0.17074
Jurs Rncs
4.53703
Jurs Rpcg
0.17932
Jurs Rpcs
8.87877
Jurs Rpsa
0.19324
Jurs Sasa
517.029
Jurs Tasa
417.116
Jurs Tpsa
99.9133
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
98.476
Shadow Xz
49.7698
Shadow Yz
39.4165
Shadow Nu
3.01103
Tcm Name2
YAO YONG QIU GUO ZI JIN
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/3164.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.86233
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
11.578
Es Sum Ss O
22.28
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.3087
Kappa 2 Am
6.10249
Kappa 3 Am
2.22586
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.049
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.003
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
5.364
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.258
Jurs Dpsa 1
-61.5107
Jurs Dpsa 3
55.117
Jurs Fnsa 1
0.55948
Jurs Fnsa 2
-1.26458
Jurs Fnsa 3
-0.07447
Jurs Fpsa 1
0.44051
Jurs Fpsa 2
0.38962
Jurs Fpsa 3
0.03213
Jurs Pnsa 1
289.27
Jurs Pnsa 2
-653.823
Jurs Pnsa 3
-38.5009
Jurs Ppsa 1
227.759
Jurs Ppsa 3
16.6161
Jurs Wnsa 1
149.561
Jurs Wnsa 2
-338.045
Jurs Wnsa 3
-19.9061
Jurs Wpsa 1
117.758
Jurs Wpsa 3
8.59101
Num Pi Bonds
0
Tcm Name En
Medicinal Fumaria
Admet Psa 2 D
59.888
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.656
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.717
Es Sum Sss Nh
0
Es Sum Ssss C
-0.56
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
2.746
Admet Ext Ppb
-3.12406
Drug Likeness
0.877
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
6
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
25
Organic Count
27
Rad Of Gyration
3.70477
Shadow Xyfrac
0.61717
Shadow Xzfrac
0.65688
Shadow Yzfrac
0.74383
Strain Energy
159.25
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
369.158
Molecular Sasa
557.428
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1042
Shadow Ylength
10.5638
Shadow Zlength
5.01627
Admet Bbb Level
2
Isomeric Smiles
CN1CCC2=CC(=C(C=C2[C@@]13CC4=C([C@@H]3O)C5=C(C=C4)OCO5)OC)OCCN1CCC2=CC(=C(C=C2[C@]13CC4=C([C@H]3O)C5=C(C=C4)OCO5)OC)OC
Molecular Savol
487.032
Molecule Weight
369.45
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.83767
Admet Solubility
-4.548
Canonical Smiles
CN1CCC2=CC(=C(C=C2C13CC4=C(C3O)C5=C(C=C4)OCO5)OC)OC
Herb Alias Names
SCHEMBL15484061
Minimized Energy
36.56
Molecular Weight
369.160
Molecular Volume
298.06
Molecular Weight
369.41369.411
Molecule Formula
C21H23NO5
Num Macro Chains
0
Molecular Formula
C21H23NO5
Molecular Formula
C21H23NO5
Molecular Formula
C21H23NO5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13974.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
71.4008
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.42
Admet Ext Hepatotoxic
-0.471213
Admet Unknown Alog P98
0
Molecular Surface Area
365.22
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
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
60.39
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.128
Admet Ext Ppb Applicability#Md
8.99068
Fda Maximum Daily Dose (Fdamdd)
0.9040.963
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7745
Admet Ext Ppb Applicability#Mdpvalue
0.996873
Molecular Fractional Polar Surface Area
0.165
Admet Ext Hepatotoxic Applicability#Md
8.72493
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000517
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.596755
Quantitative Estimate Of Drug Likeness（Qed）
0.877