Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27891
- Core Entity Id
- 34186
- Source Entity Count
- 1
- Preferred Name
- Nordamnacanthal
- Name En
- Pubchem Id
- 160712
- Smiles Canonical
- C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C=O)O
- Molecular Formula
- C15H8O5
- Molecular Weight
- 268.2240
- Inchikey
- NSGZEHPFOUCUHD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H8O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-6,17,20H
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C=O)O
- Cas Id
- 3736-59-2
- Ob Score
- 53.9670
- Mol Logp
- 1.6857
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6550
- Polar Surface Area
- 91.6600
- Molecular Volume
- 186.2400
- Alogp
- 2.0830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nordamnacanthal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nordamnacanthal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nordamnacanthal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nordamnacanthal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nordamnacanthal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-DIHYDROXY-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-CARBALDEHYDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-DIHYDROXY-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-CARBALDEHYDE
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-dihydroxy-9,10-diketo-anthracene-2-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-dihydroxy-9,10-dioxo-2-anthracenecarboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-dihydroxy-9,10-dioxo-anthracene-2-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-dihydroxy-9,10-dioxoanthracene-2-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-dihydroxy-9,10-dioxoanthracene-2-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydroxy-anthraquinone-2-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydroxy-anthraquinone-2-al
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Anthracenecarboxaldehyde, 9,10-dihydro-1,3-dihydroxy-9,10-dioxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Anthracenecarboxaldehyde, 9,10-dihydro-1,3-dihydroxy-9,10-dioxo-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Anthracenecarboxaldehyde, 9,10-dihydro-1,3-dihydroxy-9,10-dioxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
3736-59-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3736-59-2
Role
alias
Source
TCMBank
Preferred
No
Name
3736-59-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS098139
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6442
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 6442
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 6442
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2297225
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2297225
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10190805
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10190805
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16227182
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16227182
Role
alias
Source
itcmdb_public
Preferred
No
Name
nordamnacanthal
Role
alias
Source
TCMBank
Preferred
No
Name
茜草根;光泽巴戟;广金茜草;海巴戟;虎刺;茜草;染色鸡眼藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN CAO GEN; GUANG ZE BA JI; GUANG JING QIAN CAO; HAI BA JI; HU CI; Rubia iberica; RAN SE JIYAN TENG; TU LIAN QIAO; Damnacanthus major; Coprosma lineariifolia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Madder Root; Lucid Indianmulberry*; Wallich Madder; Indianmulberry; Indian Damnacanthus;Dyed Morinda; Tall Hymenodictyon
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-DIHYDROXY-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-CARBALDEHYDE1,3-dihydroxy-9,10-diketo-anthracene-2-carbaldehyde1,3-dihydroxy-9,10-dioxo-2-anthracenecarboxaldehyde1,3-dihydroxy-9,10-dioxo-anthracene-2-carbaldehyde1,3-dihydroxy-9,10-dioxoanthracene-2-carbaldehyde1,3-dihydroxy-anthraquinone-2-al2-Anthracenecarboxaldehyde, 9,10-dihydro-1,3-dihydroxy-9,10-dioxo-3736-59-2AIDS098139CCRIS 6442CHEMBL2297225DTXSID10190805SCHEMBL16227182茜草根;光泽巴戟;广金茜草;海巴戟;虎刺;茜草;染色鸡眼藤QIAN CAO GEN; GUANG ZE BA JI; GUANG JING QIAN CAO; HAI BA JI; HU CI; Rubia iberica; RAN SE JIYAN TENG; TU LIAN QIAO; Damnacanthus major; Coprosma lineariifoliaIndian Madder Root; Lucid Indianmulberry*; Wallich Madder; Indianmulberry; Indian Damnacanthus;Dyed Morinda; Tall Hymenodictyon
Cross References
Trusted external identifiers retained for this final record.
Cas
3736-59-2
Herb
HBIN037316
Npass
NPC73061
Tcmid
15725
Tcmsp
MOL006162
Sym Map
SMIT07822
Tcm Id
204362043720438204392228
Pub Chem
160712
Tcmbank
TCMBANKIN024138TCMBANKIN054290
Etcm Ingredient
Nordamnacanthal
Itcmdb Generated
ITX-INGREDIENT-AF083195418CITX-INGREDIENT-77A63FC6E95C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58418
Jx
2.33456
Jy
2.4156
Bic
0.72346
Cic
0.73774
Phi
2.60084
Sic
0.8293
Log D
1.431
Sc 0
20
Sc 1
22
Sc 2
33
Type
Other ingredients
Alog P
2.083
Chi 0
14.4388
Chi 1
9.55774
Chi 2
8.7158
In Ch I
InChI=1S/C15H8O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-6,17,20H
Mol Wt
268.2239999999999
Pmi X
97.5597
Cas Id
3736-59-2
Energy
26.08
Sc 3 C
9
Sc 3 P
49
Smiles
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C=O)O
Zagreb
110
Chi 3 C
1.46849
Chi 3 P
8.13113
Chi V 0
10.0833
Chi V 1
5.78454
Chi V 2
4.40221
Kappa 1
14.9174
Kappa 2
5.65289
Kappa 3
2.29404
Mol Log P
1.6857
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
71.13
Chi 3 Ch
0
Dipole X
1.87675
Dipole Y
1.15871
Dipole Z
-0.00017
Iac Mean
1.4426
In Ch Ikey
NSGZEHPFOUCUHD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
53.96753.96721453.96721417
Suppress
0
Tcm Name
茜草根;光泽巴戟;广金茜草;海巴戟;虎刺;茜草;染色鸡眼藤
Admet Bbb
-0.99
Chi V 3 C
0.57368
Chi V 3 P
3.32412
Es Sum D O
35.49
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
40.3929
Jurs Rasa
0.56203
Jurs Rncg
0.19603
Jurs Rncs
7.72967
Jurs Rpcg
0.20205
Jurs Rpcs
1.61044
Jurs Rpsa
0.43796
Jurs Sasa
409.537
Jurs Tasa
230.174
Jurs Tpsa
179.363
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
73.5219
Shadow Xz
36.5562
Shadow Yz
22.2414
Shadow Nu
3.83302
Tcm Name2
QIAN CAO GEN; GUANG ZE BA JI; GUANG JING QIAN CAO; HAI BA JI; HU CI; Rubia iberica; RAN SE JIYAN TENG; TU LIAN QIAO; Damnacanthus major; Coprosma lineariifolia
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/6366.mol2
Reference
6, 1521, 2717, 4369
Chi V 3 Ch
0
Dipole Mag
2.20564
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
19.609
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.4062
Kappa 2 Am
4.19282
Kappa 3 Am
1.57881
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
7.238
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.558
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.239
Es Sum Dss C
-1.02
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-236.604
Jurs Dpsa 3
74.7476
Jurs Fnsa 1
0.78886
Jurs Fnsa 2
-1.44887
Jurs Fnsa 3
-0.15752
Jurs Fpsa 1
0.21113
Jurs Fpsa 2
0.20551
Jurs Fpsa 3
0.025
Jurs Pnsa 1
323.071
Jurs Pnsa 2
-593.362
Jurs Pnsa 3
-64.5089
Jurs Ppsa 1
86.4664
Jurs Ppsa 3
10.2386
Jurs Wnsa 1
132.309
Jurs Wnsa 2
-243.004
Jurs Wnsa 3
-26.4188
Jurs Wpsa 1
35.4112
Jurs Wpsa 3
4.1931
Num Pi Bonds
0
Tcm Name En
Indian Madder Root; Lucid Indianmulberry*; Wallich Madder; Indianmulberry; Indian Damnacanthus;Dyed Morinda; Tall Hymenodictyon
Admet Psa 2 D
93.533
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
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
5
Num H Donors
2
Admet Alog P98
2.083
Admet Ext Ppb
-0.009263
Drug Likeness
0.655
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
0
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
5
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
3.13238
Shadow Xyfrac
0.67532
Shadow Xzfrac
0.82491
Shadow Yzfrac
0.78306
Strain Energy
29.53
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
268.037
Molecular Sasa
419.238
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0331
Shadow Ylength
8.35328
Shadow Zlength
3.4002
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C=O)O
Molecular Savol
379.742
Molecule Weight
268.23
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.10773
Admet Solubility
-3.075
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C=O)O
Herb Alias Names
3736-59-21,3-DIHYDROXY-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-CARBALDEHYDECCRIS 64421,3-dihydroxy-9,10-dioxoanthracene-2-carbaldehyde2-Anthracenecarboxaldehyde, 9,10-dihydro-1,3-dihydroxy-9,10-dioxo-CHEMBL2297225SCHEMBL16227182DTXSID101908051,3-dihydroxy-anthraquinone-2-al
Minimized Energy
-3.45
Molecular Weight
268.040
Molecular Volume
186.24
Molecular Weight
268.22
Num Macro Chains
0
Molecular Formula
C15H8O5
Molecular Formula
C15H8O5
Molecular Formula
C15H8O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
168.172
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.402
Admet Ext Hepatotoxic
-0.36127
Admet Unknown Alog P98
0
Molecular Surface Area
243.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
91.66
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.401
Admet Ext Ppb Applicability#Md
10.5102
Fda Maximum Daily Dose (Fdamdd)
0.485
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.8247
Admet Ext Ppb Applicability#Mdpvalue
0.730937
Molecular Fractional Polar Surface Area
0.376
Admet Ext Hepatotoxic Applicability#Md
9.81916
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000041
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.13066
Quantitative Estimate Of Drug Likeness（Qed）
0.655