Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 2Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35928
- Core Entity Id
- 43124
- Source Entity Count
- 1
- Preferred Name
- Tryptanthrin
- Name En
- Pubchem Id
- 73549
- Smiles Canonical
- O=C1c2ccccc2-n2c1nc1ccccc1c2=O
- Molecular Formula
- C15H8N2O2
- Molecular Weight
- 248.2410
- Inchikey
- VQQVWGVXDIPORV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2
- Cas Id
- 13220-57-0
- Ob Score
- 19.2800
- Mol Logp
- 1.9301
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4780
- Polar Surface Area
- 49.7400
- Molecular Volume
- 173.2100
- Alogp
- 2.3310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tryptanthrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tryptanthrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tryptanthrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tryptanthrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tryptanthrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
板蓝根;蓼蓝果;大青叶;青黛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
13220-57-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
13220-57-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9768
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9768
Role
alias
Source
HERB_v2
Preferred
No
Name
GNF-PF-2691
Role
alias
Source
itcmdb_public
Preferred
No
Name
GNF-PF-2691
Role
alias
Source
HERB_v2
Preferred
No
Name
Indolo[2,1-b]quinazoline-6,12-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indolo[2,1-b]quinazoline-6,12-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00012073
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00012073
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 349447
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 349447
Role
alias
Source
itcmdb_public
Preferred
No
Name
TCMDC-125859
Role
alias
Source
itcmdb_public
Preferred
No
Name
TCMDC-125859
Role
alias
Source
HERB_v2
Preferred
No
Name
Tryptanthrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tryptanthrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
11-hydrobenzo[d]quinazolino[3,2-a]azolidine-6,12-dione
Role
alias
Source
TCMBank
Preferred
No
Name
5941AA
Role
alias
Source
TCMBank
Preferred
No
Name
6,12-dihydro-6, 12-dioxoindolo-(2,1-b)-quinazoline
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2K2A
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q1HJD
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS017287
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-08570
Role
alias
Source
TCMBank
Preferred
No
Name
AK-57813
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000671350
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-68868
Role
alias
Source
TCMBank
Preferred
No
Name
AX8156048
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50240612
Role
alias
Source
TCMBank
Preferred
No
Name
Bio-0284
Role
alias
Source
TCMBank
Preferred
No
Name
C-45803
Role
alias
Source
TCMBank
Preferred
No
Name
C10742
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-208326
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL306946
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-00188
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0H6551
Role
alias
Source
TCMBank
Preferred
No
Name
Couroupitine a
Role
alias
Source
TCMBank
Preferred
No
Name
D0I9AT
Role
alias
Source
TCMBank
Preferred
No
Name
DS-15687
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90157431
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0733127
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL8224
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2271H05
Role
alias
Source
TCMBank
Preferred
No
Name
Indolo(2,1-b)quinazoline-6,12-dione
Role
alias
Source
TCMBank
Preferred
No
Name
Indolo(2,1-b)quinazoline-6,12-dione (8CI)(9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Indolo[2,1-b]quizoline-6,12-dione
Role
alias
Source
TCMBank
Preferred
No
Name
Indolo[2,12-dione
Role
alias
Source
TCMBank
Preferred
No
Name
J-006143
Role
alias
Source
TCMBank
Preferred
No
Name
K-4146
Role
alias
Source
TCMBank
Preferred
No
Name
KB-254423
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000C3R
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7521697515
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001049121
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-002-516-459
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00160337-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00160337-01!TRYPTANTHRINE
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00160337-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_003113
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-349447
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_754264
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2426211
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000386951
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000521538
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000521538-1
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000521538-4
Role
alias
Source
TCMBank
Preferred
No
Name
ST047334
Role
alias
Source
TCMBank
Preferred
No
Name
STK078931
Role
alias
Source
TCMBank
Preferred
No
Name
SY017117
Role
alias
Source
TCMBank
Preferred
No
Name
TC-157613
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0036916
Role
alias
Source
TCMBank
Preferred
No
Name
Tryptantherin
Role
alias
Source
TCMBank
Preferred
No
Name
Tryptanthrin, >=98% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
VQQVWGVXDIPORV-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZB000930
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00033299
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC33299
Role
alias
Source
TCMBank
Preferred
No
Name
indolo[2,1- b]quinazoline alkaloid
Role
alias
Source
TCMBank
Preferred
No
Name
indolo[2,1-b]quinazoline-6,12-quinone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
板蓝根;蓼蓝果;大青叶;青黛13220-57-0CHEBI:9768GNF-PF-2691Indolo[2,1-b]quinazoline-6,12-dioneMFCD00012073NSC 349447TCMDC-125859Tryptanthrine2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal11-hydrobenzo[d]quinazolino[3,2-a]azolidine-6,12-dione5941AA6,12-dihydro-6, 12-dioxoindolo-(2,1-b)-quinazolineAC1L2K2AAC1Q1HJDAIDS017287AJ-08570AK-57813AKOS000671350ANW-68868AX8156048BDBM50240612Bio-0284C-45803C10742CCG-208326CHEMBL306946CJ-00188CTK0H6551Couroupitine aD0I9ATDS-15687DTXSID90157431FT-0733127GTPL8224HMS2271H05Indolo(2,1-b)quinazoline-6,12-dioneIndolo(2,1-b)quinazoline-6,12-dione (8CI)(9CI)Indolo[2,1-b]quizoline-6,12-dioneIndolo[2,12-dioneJ-006143K-4146KB-254423KS-00000C3RMCULE-7521697515MLS001049121MolPort-002-516-459NCGC00160337-01NCGC00160337-01!TRYPTANTHRINENCGC00160337-02NCI60_003113NSC-349447Oprea1_754264SCHEMBL2426211SMR000386951SR-01000521538SR-01000521538-1SR-01000521538-4ST047334STK078931SY017117TC-157613TRA0036916TryptantherinTryptanthrin, >=98% (HPLC)VQQVWGVXDIPORV-UHFFFAOYSA-NZB000930ZINC00033299ZINC33299indolo[2,1- b]quinazoline alkaloidindolo[2,1-b]quinazoline-6,12-quinone
Cross References
Trusted external identifiers retained for this final record.
Cas
13220-57-0
Hit
C0464
Herb
HBIN047278HBIN047279
Npass
NPC207554
Tcmid
2204323223
Tcmsp
MOL001808
Sym Map
SMIT00359SMIT18093
Tcm Id
325328116951169611697116981169911700117011170211703117041170511706137031370415506171581715917160171611716217163171641716517166171672082720828208292083020831208322415524156241572415824159
Pub Chem
73549
Tcmbank
TCMBANKIN057498TCMBANKIN058390
Etcm Ingredient
Tryptanthrin
Itcmdb Generated
ITX-INGREDIENT-0E74E847C63EITX-INGREDIENT-F9F4B2B6BB7E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09003
Jx
1.96564
Jy
2.04177
Bic
0.62372
Cic
1.15789
Phi
1.81646
Sic
0.72742
Log D
2.331
Sc 0
19
Sc 1
22
Sc 2
33
Type
Other ingredients
Alog P
2.331
Chi 0
12.9828
Chi 1
9.27085
Chi 2
8.51569
In Ch I
InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H
Mol Wt
248.241
Pmi X
82.1917
Cas Id
13220-57-0
Energy
53.78
Sc 3 C
8
Sc 3 P
50
Smiles
c1([H])c([H])c(C(=O)N(c(c([H])c([H])c([H])c2[H])c2C3=O)C3=N4)c4c([H])c1[H]
Zagreb
110
Chi 3 C
1.207
Chi 3 P
8.03957
Chi V 0
9.82972
Chi V 1
5.93098
Chi V 2
4.43939
Kappa 1
12.719
Kappa 2
4.77685
Kappa 3
1.84319
Mol Log P
1.930099999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
69.106
Chi 3 Ch
0
Dipole X
-0.43628
Dipole Y
0.58144
Dipole Z
0.00049
Iac Mean
1.54735
In Ch Ikey
VQQVWGVXDIPORV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
19.2819.28013187
Suppress
0
Tcm Name
板蓝根;蓼蓝果;大青叶;青黛
Admet Bbb
-0.213
Chi V 3 C
0.47601
Chi V 3 P
3.36837
Es Sum D O
24.76
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
3
Hbd Count
0
Iac Total
41.7786
Jurs Rasa
0.7134
Jurs Rncg
0.20169
Jurs Rncs
9.29243
Jurs Rpcg
0.28332
Jurs Rpcs
2.53194
Jurs Rpsa
0.28659
Jurs Sasa
395.093
Jurs Tasa
281.861
Jurs Tpsa
113.232
Num Atoms
19
Num Bonds
22
Num Rings
4
Shadow Xy
69.2205
Shadow Xz
34.9818
Shadow Yz
22.1966
Shadow Nu
3.66518
Tcm Name2
BAN LAN GEN
V Adj Equ
193.045
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/8674.mol2
Reference
2660658
Chi V 3 Ch
0
Dipole Mag
0.72692
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
4.325
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.1984
Kappa 2 Am
3.38414
Kappa 3 Am
1.19921
Num Hdonors
0
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
2
Es Count T N
0
Es Sum Aa Ch
14.143
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.226
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.193
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.402
Jurs Dpsa 1
-297.034
Jurs Dpsa 3
46.2303
Jurs Fnsa 1
0.8759
Jurs Fnsa 2
-1.23869
Jurs Fnsa 3
-0.0993
Jurs Fpsa 1
0.12409
Jurs Fpsa 2
0.1129
Jurs Fpsa 3
0.01771
Jurs Pnsa 1
346.063
Jurs Pnsa 2
-489.397
Jurs Pnsa 3
-39.2315
Jurs Ppsa 1
49.0298
Jurs Ppsa 3
6.99881
Jurs Wnsa 1
136.727
Jurs Wnsa 2
-193.357
Jurs Wnsa 3
-15.5001
Jurs Wpsa 1
19.3714
Jurs Wpsa 3
2.76518
Num Pi Bonds
0
Tcm Name En
Indigowoad Root
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
49.277
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
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
4
Num H Donors
0
Admet Alog P98
2.331
Admet Ext Ppb
1.64076
Drug Likeness
0.478
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
0
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
8
Num Ring Bonds
20
Organic Count
19
Rad Of Gyration
3.04519
Shadow Xyfrac
0.66402
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.78042
Strain Energy
30.16
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
248.059
Molecular Sasa
407.152
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4634
Shadow Ylength
8.36402
Shadow Zlength
3.40049
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2
Molecular Savol
366.772
Molecule Weight
248.25
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.67599
Admet Solubility
-4.116
Canonical Smiles
C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2
Herb Alias Names
Indolo[2,1-b]quinazoline-6,12-dione13220-57-0TryptanthrineTCMDC-125859GNF-PF-2691MFCD00012073Indolo(2,1-b)quinazoline-6,12-dioneNSC 349447CHEBI:9768
Minimized Energy
23.62
Molecular Weight
248.060
Molecular Volume
173.21
Molecular Weight
248.236
Molecule Formula
C15H8N2O2
Num Macro Chains
0
Molecular Formula
C15H8N2O2
Molecular Formula
C15H8N2O2
Molecular Formula
C15H8N2O2
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
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
74.6454
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.147
Admet Ext Hepatotoxic
-0.445905
Admet Unknown Alog P98
0
Molecular Surface Area
224
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
49.74
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.183
Admet Ext Ppb Applicability#Md
11.2714
Fda Maximum Daily Dose (Fdamdd)
0.478
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.5449
Admet Ext Ppb Applicability#Mdpvalue
0.349657
Molecular Fractional Polar Surface Area
0.222
Admet Ext Hepatotoxic Applicability#Md
9.38111
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.049636
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.278657
Quantitative Estimate Of Drug Likeness（Qed）
0.478