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Herb: 12Ingredient: 1Reference: 3Target: 14Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17994
- Core Entity Id
- 23177
- Source Entity Count
- 1
- Preferred Name
- Ellipticine
- Name En
- Pubchem Id
- 3213
- Smiles Canonical
- CC1=C2C=CN=CC2=C(C3=C1NC4=CC=CC=C43)C
- Molecular Formula
- C17H14N2
- Molecular Weight
- 246.3130
- Inchikey
- CTSPAMFJBXKSOY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3
- Isomeric Smiles
- CC1=C2C=CN=CC2=C(C3=C1NC4=CC=CC=C43)C
- Cas Id
- 519-23-3
- Ob Score
- 30.8230
- Mol Logp
- 4.4861
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4860
- Polar Surface Area
- 28.6800
- Molecular Volume
- 192.4200
- Alogp
- 4.0530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ellipticine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ellipticine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ellipticine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ellipticine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ellipticine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,11-Dimethyl-2-azonia-6H-pyrido[4,3-b]carbazole
Role
alias
Source
TCMBank
Preferred
No
Name
5,11-Dimethyl-6H-pyrido[4,3-b]carbazole
Role
alias
Source
TCMBank
Preferred
No
Name
5,11-Dimethyl-6H-pyrido[4,3-b]carbazole
Role
alias
Source
HERB_v2
Preferred
No
Name
5,11-Dimethyl-6H-pyrido[4,3-b]carbazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium
Role
alias
Source
TCMBank
Preferred
No
Name
5-23-09-00417 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
519-23-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
519-23-3
Role
alias
Source
TCMBank
Preferred
No
Name
519-23-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Pyrido[4,3-b]carbazole, 5,11-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NRAY8
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-001996
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000604
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0221300
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000548
Role
alias
Source
TCMBank
Preferred
No
Name
C09154
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-519-23-3
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 2003
Role
alias
Source
TCMBank
Preferred
No
Name
CP 5
Role
alias
Source
TCMBank
Preferred
No
Name
E3380_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-264-0
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100531
Role
alias
Source
TCMBank
Preferred
No
Name
Ellipticine
Role
alias
Source
TCMBank
Preferred
No
Name
Elliptisine
Role
alias
Source
HERB_v2
Preferred
No
Name
Elliptisine
Role
alias
Source
TCMBank
Preferred
No
Name
Elliptisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
ICIG 770
Role
alias
Source
itcmdb_public
Preferred
No
Name
ICIG 770
Role
alias
Source
HERB_v2
Preferred
No
Name
ICIG 770
Role
alias
Source
TCMBank
Preferred
No
Name
K00071
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-E-3380
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000531
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000028487
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000736786
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015411-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015411-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_040685
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 71795
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-71795
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC71795
Role
alias
Source
TCMBank
Preferred
No
Name
Neuro_000031
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000614
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000614
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000614
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000614
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_194
Role
alias
Source
TCMBank
Preferred
No
Name
Probes1_000152
Role
alias
Source
TCMBank
Preferred
No
Name
Probes2_000130
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000058370
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002767
Role
alias
Source
TCMBank
Preferred
No
Name
TCMDC-125546
Role
alias
Source
itcmdb_public
Preferred
No
Name
TCMDC-125546
Role
alias
Source
HERB_v2
Preferred
No
Name
WLN: T D6 B656 FN LMJ C1 J1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00120296
Role
alias
Source
TCMBank
Preferred
No
Name
elliptecine
Role
alias
Source
itcmdb_public
Preferred
No
Name
elliptecine
Role
alias
Source
HERB_v2
Preferred
No
Name
微白白坚木; 古城玫瑰树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WEI BAI BAI JIAN MU; GU CHENG MEI GUI SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Microwhite White Quebracho*; Elliptical Ochrosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,11-Dimethyl-2-azonia-6H-pyrido[4,3-b]carbazole5,11-Dimethyl-6H-pyrido[4,3-b]carbazole5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium5-23-09-00417 (Beilstein Handbook Reference)519-23-36H-Pyrido[4,3-b]carbazole, 5,11-dimethyl-AC1NRAY8AIDS-001996BPBio1_000604BRN 0221300BSPBio_000548C09154CAS-519-23-3CCRIS 2003CP 5E3380_SIGMAEINECS 208-264-0EU-0100531ElliptisineICIG 770K00071Lopac-E-3380Lopac0_000531MLS000028487MLS000736786NCGC00015411-01NCGC00015411-02NCI60_040685NSC 71795NSC-71795NSC71795Neuro_000031Prestwick0_000614Prestwick1_000614Prestwick2_000614Prestwick3_000614Prestwick_194Probes1_000152Probes2_000130SMR000058370SPBio_002767TCMDC-125546WLN: T D6 B656 FN LMJ C1 J1ZINC00120296elliptecine微白白坚木; 古城玫瑰树WEI BAI BAI JIAN MU; GU CHENG MEI GUI SHUMicrowhite White Quebracho*; Elliptical Ochrosia
Cross References
Trusted external identifiers retained for this final record.
Cas
519-23-3
Hit
C1107
Herb
HBIN025012
Npass
NPC215584
Tcmid
6758
Tcmsp
MOL009135
Sym Map
SMIT00751
Tcm Id
12808128091281012811128121281312814148991537515614156151561618103181041810519987224994643
Pub Chem
3213
Tcmbank
TCMBANKIN000068TCMBANKIN052053
Etcm Ingredient
Ellipticine
Itcmdb Generated
ITX-INGREDIENT-FA51E878667DITX-INGREDIENT-3C5759EF9D82
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.94503
Jx
2.36679
Jy
2.40184
Bic
0.589
Cic
1.30288
Phi
1.98743
Sic
0.69328
Log D
4.381
Sc 0
19
Sc 1
22
Sc 2
33
Type
Other ingredients
Alog P
4.053
Chi 0
12.9828
Chi 1
9.27085
Chi 2
8.51569
In Ch I
InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3
Mol Wt
246.313
Pmi X
77.9007
Cas Id
519-23-3
Energy
64.85
Sc 3 C
8
Sc 3 P
50
Smiles
CC1=C2C=CN=CC2=C(C3=C1NC4=CC=CC=C43)C
Zagreb
110
Chi 3 C
1.207
Chi 3 P
8.03957
Chi V 0
10.9887
Chi V 1
6.50443
Chi V 2
5.09184
Kappa 1
12.719
Kappa 2
4.77685
Kappa 3
1.84319
Mol Log P
4.486140000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
77.847
Chi 3 Ch
0
Dipole X
-1.12327
Dipole Y
-0.03804
Dipole Z
0.0001
Iac Mean
1.26288
In Ch Ikey
CTSPAMFJBXKSOY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
30.82330.8233615230.823362
Suppress
0
Tcm Name
微白白坚木; 古城玫瑰树
Admet Bbb
0.682
Chi V 3 C
0.66367
Chi V 3 P
4.08515
Es Sum D O
0
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
1
Hbd Count
1
Iac Total
41.6752
Jurs Rasa
0.89509
Jurs Rncg
0.28751
Jurs Rncs
7.04311
Jurs Rpcg
0.26604
Jurs Rpcs
6.81114
Jurs Rpsa
0.1049
Jurs Sasa
404.479
Jurs Tasa
362.048
Jurs Tpsa
42.4313
Num Atoms
19
Num Bonds
22
Num Rings
4
Shadow Xy
72.2917
Shadow Xz
35.5809
Shadow Yz
25.21
Shadow Nu
3.69709
Tcm Name2
WEI BAI BAI JIAN MU; GU CHENG MEI GUI SHU
V Adj Equ
193.045
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/2700.mol2
Reference
661, 3009, 3479, 3858, 4078, 4081, 5061, 5062, 5075, 5092, 5400, 5435, 5478, 5507
Chi V 3 Ch
0
Dipole Mag
1.1239
Es Sum Aa N
4.275
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.5613
Kappa 2 Am
3.57543
Kappa 3 Am
1.28426
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
14.422
Es Sum Aa Nh
3.558
Es Sum Aaa C
7.602
Es Sum Aas C
2.606
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
4.366
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-214.64
Jurs Dpsa 3
25.4695
Jurs Fnsa 1
0.76532
Jurs Fnsa 2
-0.7027
Jurs Fnsa 3
-0.05698
Jurs Fpsa 1
0.23467
Jurs Fpsa 2
0.03079
Jurs Fpsa 3
0.00599
Jurs Pnsa 1
309.559
Jurs Pnsa 2
-284.226
Jurs Pnsa 3
-23.0439
Jurs Ppsa 1
94.9198
Jurs Ppsa 3
2.42558
Jurs Wnsa 1
125.21
Jurs Wnsa 2
-114.964
Jurs Wnsa 3
-9.32078
Jurs Wpsa 1
38.3931
Jurs Wpsa 3
0.98109
Num Pi Bonds
0
Tcm Name En
Microwhite White Quebracho*; Elliptical Ochrosia
Admet Psa 2 D
26.316
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
2
Num H Donors
1
Admet Alog P98
4.053
Admet Ext Ppb
1.91212
Drug Likeness
0.486
Es Count Aa Ch
7
Es Count Aa Nh
1
Es Count Aaa C
6
Es Count Aas C
2
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
2
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
1
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
20
Organic Count
19
Rad Of Gyration
2.92999
Shadow Xyfrac
0.62343
Shadow Xzfrac
0.83245
Shadow Yzfrac
0.80378
Strain Energy
42.66
Es Count Ss Ch2
0
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
246.116
Molecular Sasa
430.752
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5707
Shadow Ylength
9.22435
Shadow Zlength
3.40015
Admet Bbb Level
1
Isomeric Smiles
CC1=C2C=CN=CC2=C(C3=C1NC4=CC=CC=C43)C
Molecular Savol
381.639
Molecule Weight
246.33
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.502482
Admet Solubility
-6.431
Canonical Smiles
CC1=C2C=CN=CC2=C(C3=C1NC4=CC=CC=C43)C
Herb Alias Names
519-23-35,11-Dimethyl-6H-pyrido[4,3-b]carbazoleElliptisineNSC 717955,11-Dimethyl-6H-pyrido(4,3-b)carbazoleTCMDC-125546NSC-71795ICIG 770elliptecine
Minimized Energy
22.19
Molecular Weight
246.120
Molecular Volume
192.42
Molecular Weight
246.31
Molecule Formula
C17H14N2
Num Macro Chains
0
Molecular Formula
C17H14N2
Molecular Formula
C17H14N2
Molecular Formula
C17H14N2
Num Rotatable Bonds
0
Num Aromatic Bonds
20
Num Aromatic Rings
4
Num Explicit Atoms
19
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
52.1978
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-6.257
Admet Ext Hepatotoxic
4.05241
Admet Unknown Alog P98
0
Molecular Surface Area
250.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
28.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.121
Admet Ext Ppb Applicability#Md
10.1609
Fda Maximum Daily Dose (Fdamdd)
0.916
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.508
Admet Ext Ppb Applicability#Mdpvalue
0.861703
Molecular Fractional Polar Surface Area
0.114
Admet Ext Hepatotoxic Applicability#Md
10.4586
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.052804
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.029978
Quantitative Estimate Of Drug Likeness（Qed）
0.486