Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35645
- Core Entity Id
- 42808
- Source Entity Count
- 1
- Preferred Name
- Trichotomine
- Name En
- Pubchem Id
- 442120
- Smiles Canonical
- C1C(N2C(=CC(=C2O)C3=CC4=C5C(=C6C=CC=CC6=N5)CC(N4C3=O)C(=O)O)C7=C1C8=CC=CC=C8N7)C(=O)O
- Molecular Formula
- C30H20N4O6
- Molecular Weight
- 532.5120
- Inchikey
- LGVWLGJCDLVSOA-ZEQRLZLVSA-N
- Inchi
- InChI=1S/C30H20N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,11-12,23-24,31,35H,9-10H2,(H,37,38)(H,39,40)/t23-,24-/m0/s1
- Isomeric Smiles
- C1[C@H](N2C(=CC(=C2O)C3=CC4=C5C(=C6C=CC=CC6=N5)C[C@H](N4C3=O)C(=O)O)C7=C1C8=CC=CC=C8N7)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3020
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3180
- Polar Surface Area
- 146.7900
- Molecular Volume
- 382.4400
- Alogp
- 2.9550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trichotomine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trichotomine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trichotomine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trichotomine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
trichotomine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,5S)-2-((5S)-5-Carboxy-6,11-dihydro-3-oxo-3H-indolizino(8,7-b)indol-2(5H)-ylidene)-2,5,6,11-tetrahydro-3-oxo-3H-indolizino(8,7-b)indole-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,5S)-2-((5S)-5-Carboxy-6,11-dihydro-3-oxo-3H-indolizino(8,7-b)indol-2(5H)-ylidene)-2,5,6,11-tetrahydro-3-oxo-3H-indolizino(8,7-b)indole-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,5S)-2-[(5S)-5-carboxy-3-oxo-6,11-dihydro-5H-indolizino[8,7-b]indol-2-ylidene]-3-oxo-6,11-dihydro-5H-indolizino[8,7-b]indole-5-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-2-[(5S)-5-carboxy-3-hydroxy-6,11-dihydro-5H-indolizino[8,7-b]indol-2-yl]-3-oxo-5,6-dihydroindolizino[8,7-b]indole-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S)-2-[(5S)-5-carboxy-3-hydroxy-6,11-dihydro-5H-indolizino[8,7-b]indol-2-yl]-3-oxo-5,6-dihydroindolizino[8,7-b]indole-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H-Indolizino(8,7-b)indole-5-carboxylic acid, 2-((5S)-5-carboxy-6,11-dihydro-3-oxo-3H-indolizino(8,7-b)indol-2(5H)-ylidene)-2,5,6,11-tetrahydro-3-oxo-, (2E,5S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3H-Indolizino(8,7-b)indole-5-carboxylic acid, 2-((5S)-5-carboxy-6,11-dihydro-3-oxo-3H-indolizino(8,7-b)indol-2(5H)-ylidene)-2,5,6,11-tetrahydro-3-oxo-, (2E,5S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H-Indolizino(8,7-b)indole-5-carboxylic acid, 2-(5-carboxy-6,11-dihydro-3-oxo-3H-indolizino(8,7-b)indol-2(5H)-ylidene)-2,5,6,11-tetrahydro-3-oxo-, (S-(R*,R*-(E)))-
Role
alias
Source
HERB_v2
Preferred
No
Name
3H-Indolizino(8,7-b)indole-5-carboxylic acid, 2-(5-carboxy-6,11-dihydro-3-oxo-3H-indolizino(8,7-b)indol-2(5H)-ylidene)-2,5,6,11-tetrahydro-3-oxo-, (S-(R*,R*-(E)))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
52GDN97EHY
Role
alias
Source
HERB_v2
Preferred
No
Name
52GDN97EHY
Role
alias
Source
itcmdb_public
Preferred
No
Name
53472-14-3
Role
alias
Source
TCMBank
Preferred
No
Name
53472-14-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
53472-14-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYFB
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYFB
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQYFB
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09247
Role
alias
Source
TCMBank
Preferred
No
Name
C09247
Role
alias
Source
HERB_v2
Preferred
No
Name
C09247
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9693
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00415115
Role
alias
Source
TCMBank
Preferred
No
Name
Trichotomine
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-52GDN97EHY
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-52GDN97EHY
Role
alias
Source
itcmdb_public
Preferred
No
Name
豆腐柴;臭梧桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DOU FU CHAI;CHOU WU TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Premna;Harlequin Glorybower Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E,5S)-2-((5S)-5-Carboxy-6,11-dihydro-3-oxo-3H-indolizino(8,7-b)indol-2(5H)-ylidene)-2,5,6,11-tetrahydro-3-oxo-3H-indolizino(8,7-b)indole-5-carboxylic acid(2E,5S)-2-[(5S)-5-carboxy-3-oxo-6,11-dihydro-5H-indolizino[8,7-b]indol-2-ylidene]-3-oxo-6,11-dihydro-5H-indolizino[8,7-b]indole-5-carboxylic acid(5S)-2-[(5S)-5-carboxy-3-hydroxy-6,11-dihydro-5H-indolizino[8,7-b]indol-2-yl]-3-oxo-5,6-dihydroindolizino[8,7-b]indole-5-carboxylic acid3H-Indolizino(8,7-b)indole-5-carboxylic acid, 2-((5S)-5-carboxy-6,11-dihydro-3-oxo-3H-indolizino(8,7-b)indol-2(5H)-ylidene)-2,5,6,11-tetrahydro-3-oxo-, (2E,5S)-3H-Indolizino(8,7-b)indole-5-carboxylic acid, 2-(5-carboxy-6,11-dihydro-3-oxo-3H-indolizino(8,7-b)indol-2(5H)-ylidene)-2,5,6,11-tetrahydro-3-oxo-, (S-(R*,R*-(E)))-52GDN97EHY53472-14-3AC1NQYFBC09247CHEBI:9693DTXSID00415115UNII-52GDN97EHY豆腐柴;臭梧桐DOU FU CHAI;CHOU WU TONGJapanese Premna;Harlequin Glorybower Leaf
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046948
Tcmid
21562
Sym Map
SMIT17974
Tcm Id
24140390
Pub Chem
442120
Tcmbank
TCMBANKIN002044TCMBANKIN054135
Etcm Ingredient
Trichotomine
Itcmdb Generated
ITX-INGREDIENT-0F5808864B72ITX-INGREDIENT-7F5168CFA1D1
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.02192
Jx
1.30549
Jy
1.35692
Bic
0.67032
Cic
1.3
Phi
4.43247
Sic
0.75572
Log D
1.211
Sc 0
40
Sc 1
47
Sc 2
74
Type
Other ingredients
Alog P
2.955
Chi 0
27.4465
Chi 1
19.3294
Chi 2
18.8305
In Ch I
InChI=1S/C30H20N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,11-12,23-24,31,35H,9-10H2,(H,37,38)(H,39,40)/t23-,24-/m0/s1
Mol Wt
532.5120000000003
Pmi X
497.481
Energy
144.95
Sc 3 C
20
Sc 3 P
114
Smiles
C1C(N2C(=CC(=C2O)C3=CC4=C5C(=C6C=CC=CC6=N5)CC(N4C3=O)C(=O)O)C7=C1C8=CC=CC=C8N7)C(=O)O
Zagreb
242
Chi 3 C
3.24011
Chi 3 P
17.3676
Chi V 0
20.7643
Chi V 1
12.8349
Chi V 2
10.4014
Kappa 1
27.5419
Kappa 2
10.2841
Kappa 3
4.11111
Mol Log P
2.302
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
144.847
Chi 3 Ch
0
Dipole X
0.39959
Dipole Y
-4.20353
Dipole Z
-0.00374
Iac Mean
1.62097
In Ch Ikey
LGVWLGJCDLVSOA-ZEQRLZLVSA-N
Is Chiral
0
Suppress
0
Tcm Name
豆腐柴;臭梧桐
Chi V 3 C
1.37225
Chi V 3 P
8.39772
Es Sum D O
52.356
Es Sum T N
0
E Adj Equ
783.36
E Adj Mag
1067
Hba Count
4
Hbd Count
2
Iac Total
97.2584
Jurs Rasa
0.62976
Jurs Rncg
0.10081
Jurs Rncs
4.64473
Jurs Rpcg
0.16758
Jurs Rpcs
1.53811
Jurs Rpsa
0.37023
Jurs Sasa
706.057
Jurs Tasa
444.65
Jurs Tpsa
261.408
Num Atoms
40
Num Bonds
47
Num Rings
8
Shadow Xy
142.001
Shadow Xz
65.7742
Shadow Yz
36.2512
Shadow Nu
4.90433
Tcm Name2
DOU FU CHAI;CHOU WU TONG
V Adj Equ
515.94
V Adj Mag
616.131
Mol2 Path
/TCM_database/2003_3d_all/8514.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.22247
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
20.161
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.8818
Kappa 2 Am
7.74847
Kappa 3 Am
2.92016
Num Hdonors
4
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
4
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
4
Es Count T N
0
Es Sum Aa Ch
15.067
Es Sum Aa Nh
6.636
Es Sum Aaa C
3.397
Es Sum Aas C
2.873
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.103
Es Sum Dss C
-2.648
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.461
Jurs Dpsa 1
-414.777
Jurs Dpsa 3
96.0418
Jurs Fnsa 1
0.79372
Jurs Fnsa 2
-2.60014
Jurs Fnsa 3
-0.11583
Jurs Fpsa 1
0.20627
Jurs Fpsa 2
0.34437
Jurs Fpsa 3
0.0202
Jurs Pnsa 1
560.417
Jurs Pnsa 2
-1835.84
Jurs Pnsa 3
-81.7782
Jurs Ppsa 1
145.64
Jurs Ppsa 3
14.2636
Jurs Wnsa 1
395.687
Jurs Wnsa 2
-1296.21
Jurs Wnsa 3
-57.7401
Jurs Wpsa 1
102.83
Jurs Wpsa 3
10.0709
Num Pi Bonds
0
Tcm Name En
Japanese Premna;Harlequin Glorybower Leaf
Admet Psa 2 D
147.649
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.224
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.302
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
4
Admet Alog P98
2.954
Admet Ext Ppb
-7.77056
Drug Likeness
0.318
Es Count Aa Ch
8
Es Count Aa Nh
2
Es Count Aaa C
4
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
8
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
2
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
38
Organic Count
40
Rad Of Gyration
5.86803
Shadow Xyfrac
0.61988
Shadow Xzfrac
0.78011
Shadow Yzfrac
0.7761
Strain Energy
43.87
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
532.138
Molecular Sasa
686.152
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.3348
Shadow Ylength
11.2653
Shadow Zlength
4.14628
Admet Bbb Level
4
Isomeric Smiles
C1[C@H](N2C(=CC(=C2O)C3=CC4=C5C(=C6C=CC=CC6=N5)C[C@H](N4C3=O)C(=O)O)C7=C1C8=CC=CC=C8N7)C(=O)O
Molecular Savol
614.438
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.58831
Admet Solubility
-5.808
Canonical Smiles
C1C(N2C(=CC(=C2O)C3=CC4=C5C(=C6C=CC=CC6=N5)CC(N4C3=O)C(=O)O)C7=C1C8=CC=CC=C8N7)C(=O)O
Herb Alias Names
53472-14-352GDN97EHYUNII-52GDN97EHYC09247(5S)-2-[(5S)-5-carboxy-3-hydroxy-6,11-dihydro-5H-indolizino[8,7-b]indol-2-yl]-3-oxo-5,6-dihydroindolizino[8,7-b]indole-5-carboxylic acid(2E,5S)-2-((5S)-5-Carboxy-6,11-dihydro-3-oxo-3H-indolizino(8,7-b)indol-2(5H)-ylidene)-2,5,6,11-tetrahydro-3-oxo-3H-indolizino(8,7-b)indole-5-carboxylic acid3H-Indolizino(8,7-b)indole-5-carboxylic acid, 2-((5S)-5-carboxy-6,11-dihydro-3-oxo-3H-indolizino(8,7-b)indol-2(5H)-ylidene)-2,5,6,11-tetrahydro-3-oxo-, (2E,5S)-3H-Indolizino(8,7-b)indole-5-carboxylic acid, 2-(5-carboxy-6,11-dihydro-3-oxo-3H-indolizino(8,7-b)indol-2(5H)-ylidene)-2,5,6,11-tetrahydro-3-oxo-, (S-(R*,R*-(E)))-AC1NQYFB
Minimized Energy
101.08
Molecular Weight
532.140
Molecular Volume
382.44
Molecular Weight
532.5 g/mol
Num Macro Chains
0
Molecular Formula
C30H20N4O6
Molecular Formula
C30H20N4O6
Molecular Formula
C30H20N4O6
Num Rotatable Bonds
3
Num Aromatic Bonds
20
Num Aromatic Rings
4
Num Explicit Atoms
40
Num Explicit Bonds
47
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
227.903
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
2
Molecular Solubility
-5.955
Admet Ext Hepatotoxic
1.16131
Admet Unknown Alog P98
0
Molecular Surface Area
465.08
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
146.79
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.332
Admet Ext Ppb Applicability#Md
15.9558
Fda Maximum Daily Dose (Fdamdd)
0.320
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9493
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.315
Admet Ext Hepatotoxic Applicability#Md
12.7744
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000005
Quantitative Estimate Of Drug Likeness（Qed）
0.292