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Herb: 8Ingredient: 1Reference: 1Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14207
- Core Entity Id
- 18959
- Source Entity Count
- 1
- Preferred Name
- Chelidonine
- Name En
- Pubchem Id
- 197810
- Smiles Canonical
- CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6
- Molecular Formula
- C20H19NO5
- Molecular Weight
- 353.3740
- Inchikey
- GHKISGDRQRSCII-ZOCIIQOWSA-N
- Inchi
- InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1
- Isomeric Smiles
- CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6
- Cas Id
- 476-32-4
- Ob Score
- 48.3237
- Mol Logp
- 2.3313
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7840
- Polar Surface Area
- 60.3900
- Molecular Volume
- 271.6500
- Alogp
- 2.3290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chelidonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chelidonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chelidonine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
chelidonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
chelidonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Chelidonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Chelidonine
Role
alias
Source
HERB_v2
Preferred
No
Name
476-32-4
Role
alias
Source
HERB_v2
Preferred
No
Name
476-32-4
Role
alias
Source
TCMBank
Preferred
No
Name
476-32-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
5b,6,7,12b,13,14-Hexahydro-13-methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenan-thridin-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000007
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS002651
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000478
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000434
Role
alias
Source
TCMBank
Preferred
No
Name
C12242
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:31389
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:31389
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:31389
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1966935
Role
alias
Source
TCMBank
Preferred
No
Name
Chelidonin
Role
alias
Source
HERB_v2
Preferred
No
Name
Chelidonin
Role
alias
Source
TCMBank
Preferred
No
Name
Chelidonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chelidonine
Role
alias
Source
TCMBank
Preferred
No
Name
Chelidoniny
Role
alias
Source
HERB_v2
Preferred
No
Name
Chelidoniny
Role
alias
Source
itcmdb_public
Preferred
No
Name
Helidonine
Role
alias
Source
HERB_v2
Preferred
No
Name
Helidonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Khelidonin
Role
alias
Source
HERB_v2
Preferred
No
Name
Khelidonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001421
Role
alias
Source
TCMBank
Preferred
No
Name
NSC406034
Role
alias
Source
TCMBank
Preferred
No
Name
NSC646661 (FREE BASE)
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000587
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000587
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000587
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000587
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002653
Role
alias
Source
TCMBank
Preferred
No
Name
Stylophorin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stylophorin
Role
alias
Source
HERB_v2
Preferred
No
Name
Stylophorin
Role
alias
Source
TCMBank
Preferred
No
Name
Stylophorine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stylophorine
Role
alias
Source
HERB_v2
Preferred
No
Name
[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)-
Role
alias
Source
TCMBank
Preferred
No
Name
秃疮花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU CHUANG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Slenderstalk Dicranostigma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Chelidonine476-32-45b,6,7,12b,13,14-Hexahydro-13-methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenan-thridin-6-olACon1_000007AIDS002651BPBio1_000478BSPBio_000434C12242CHEBI:31389CHEMBL1966935ChelidoninChelidoninyHelidonineKhelidoninMEGxp0_001421NSC406034NSC646661 (FREE BASE)Prestwick0_000587Prestwick1_000587Prestwick2_000587Prestwick3_000587SPBio_002653StylophorinStylophorine[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)-秃疮花TU CHUANG HUASlenderstalk Dicranostigma
Cross References
Trusted external identifiers retained for this final record.
Cas
476-32-4
Hit
C0499
Herb
HBIN020274
Npass
NPC294790
Tcmid
3502
Tcmsp
MOL001481
Sym Map
SMIT00463
Tcm Id
220235779
Pub Chem
197810
Tcmbank
TCMBANKIN026811TCMBANKIN055402
Etcm Ingredient
chelidonine
Itcmdb Generated
ITX-INGREDIENT-C8DB83488286ITX-INGREDIENT-28283517F6E7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.39274
Jx
1.47481
Jy
1.54649
Bic
0.65126
Cic
1.30769
Phi
3.14747
Sic
0.72179
Log D
0.783
Sc 0
26
Sc 1
31
Sc 2
48
Type
Other ingredients
Alog P
2.329
Chi 0
17.4135
Chi 1
12.7035
Chi 2
12.187
In Ch I
InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1
Mol Wt
353.3740000000001
Pmi X
136.835
Cas Id
476-32-4
Energy
87.73
Sc 3 C
12
Sc 3 P
73
Smiles
CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6
Zagreb
158
Chi 3 C
1.90462
Chi 3 P
11.3568
Chi V 0
14.3973
Chi V 1
8.92579
Chi V 2
7.42862
Kappa 1
16.9095
Kappa 2
6.25
Kappa 3
2.48601
Mol Log P
2.3313
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
93.007
Chi 3 Ch
0
Dipole X
-1.44985
Dipole Y
-2.17034
Dipole Z
-1.54216
Iac Mean
1.51943
In Ch Ikey
GHKISGDRQRSCII-ZOCIIQOWSA-N
Is Chiral
0
Ob Score
48.3236848.3236800348.324
Suppress
0
Tcm Name
秃疮花
Admet Bbb
-0.382
Chi V 3 C
1.04366
Chi V 3 P
6.0566
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
68.3746
Jurs Rasa
0.72181
Jurs Rncg
0.17894
Jurs Rncs
6.32711
Jurs Rpcg
0.17095
Jurs Rpcs
8.58811
Jurs Rpsa
0.27818
Jurs Sasa
493.549
Jurs Tasa
356.251
Jurs Tpsa
137.298
Num Atoms
26
Num Bonds
31
Num Rings
6
Shadow Xy
92.7133
Shadow Xz
52.417
Shadow Yz
30.0892
Shadow Nu
3.53459
Tcm Name2
TU CHUANG HUA
V Adj Equ
298.908
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/1340.mol2
Reference
4, 6, 590, 658
Chi V 3 Ch
0
Dipole Mag
3.0316
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
11.041
Es Sum Ss O
22.376
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.2766
Kappa 2 Am
5.35685
Kappa 3 Am
2.06101
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.176
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.844
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
2.099
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.29
Jurs Dpsa 1
-144.302
Jurs Dpsa 3
70.58
Jurs Fnsa 1
0.64618
Jurs Fnsa 2
-1.41561
Jurs Fnsa 3
-0.10117
Jurs Fpsa 1
0.35381
Jurs Fpsa 2
0.32825
Jurs Fpsa 3
0.04184
Jurs Pnsa 1
318.925
Jurs Pnsa 2
-698.669
Jurs Pnsa 3
-49.9292
Jurs Ppsa 1
174.623
Jurs Ppsa 3
20.6507
Jurs Wnsa 1
157.405
Jurs Wnsa 2
-344.827
Jurs Wnsa 3
-24.6425
Jurs Wpsa 1
86.1852
Jurs Wpsa 3
10.1922
Num Pi Bonds
0
Tcm Name En
Slenderstalk Dicranostigma
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
1.882
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.379
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
2.329
Admet Ext Ppb
1.139
Drug Likeness
0.784
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
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
6
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
29
Organic Count
26
Rad Of Gyration
4.08577
Shadow Xyfrac
0.62659
Shadow Xzfrac
0.73804
Shadow Yzfrac
0.71877
Strain Energy
58.15
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
353.126
Molecular Sasa
520.787
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.844
Shadow Ylength
9.33877
Shadow Zlength
4.48255
Admet Bbb Level
2
Isomeric Smiles
CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6
Molecular Savol
457.861
Molecule Weight
353.4
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.47498
Admet Solubility
-4.462
Canonical Smiles
CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6
Herb Alias Names
476-32-4ChelidoninStylophorin(+)-ChelidonineKhelidoninHelidonineChelidoninyStylophorineCHEBI:31389
Minimized Energy
29.58
Molecular Weight
353.130
Molecular Volume
271.65
Molecular Weight
353.37
Molecule Formula
C20H19NO5
Num Macro Chains
0
Molecular Formula
C20H19NO5
Molecular Formula
C20H19NO5
Molecular Formula
C20H19NO5
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
71.4008
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.44
Admet Ext Hepatotoxic
2.22673
Admet Unknown Alog P98
0
Molecular Surface Area
316.29
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
6
Molecular Polar Surface Area
60.39
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.137
Admet Ext Ppb Applicability#Md
11.7956
Fda Maximum Daily Dose (Fdamdd)
0.911
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.7557
Admet Ext Ppb Applicability#Mdpvalue
0.145542
Molecular Fractional Polar Surface Area
0.19
Admet Ext Hepatotoxic Applicability#Md
10.5557
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000004
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.023093
Quantitative Estimate Of Drug Likeness（Qed）
0.784