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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16145
- Core Entity Id
- 21115
- Source Entity Count
- 1
- Preferred Name
- Damnacanthal
- Name En
- Pubchem Id
- 2948
- Smiles Canonical
- COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O
- Molecular Formula
- C16H10O5
- Molecular Weight
- 282.2510
- Inchikey
- IPDMWUNUULAXLU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3
- Isomeric Smiles
- COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O
- Cas Id
- Ob Score
- Mol Logp
- 1.9887
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7270
- Polar Surface Area
- 80.6700
- Molecular Volume
- 204.4200
- Alogp
- 2.3090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Damnacanthal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Damnacanthal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Damnacanthal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
damnacanthal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Anthraquinonecarboxaldehyde, 3-hydroxy-1-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Anthraquinonecarboxaldehyde, 3-hydroxy-1-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-1-methoxyanthraquinone-2-aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-1-methoxyanthraquinone-2-aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
477-84-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
477-84-9
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Dihydro-3-hydroxy-1-methoxy-9,10-dioxo-2-anthracenecarboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Dihydro-3-hydroxy-1-methoxy-9,10-dioxo-2-anthracenecarboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 6443
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 6443
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10197253
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10197253
Role
alias
Source
HERB_v2
Preferred
No
Name
Damnacantal
Role
alias
Source
HERB_v2
Preferred
No
Name
Damnacantal
Role
alias
Source
itcmdb_public
Preferred
No
Name
WUC3CB63CD
Role
alias
Source
HERB_v2
Preferred
No
Name
WUC3CB63CD
Role
alias
Source
itcmdb_public
Preferred
No
Name
damnacanthal
Role
alias
Source
TCMBank
Preferred
No
Name
虎刺;土连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU CI;TU LIAN QIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Damnacanthus;Tall Hymenodictyon
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Anthraquinonecarboxaldehyde, 3-hydroxy-1-methoxy-3-Hydroxy-1-methoxyanthraquinone-2-aldehyde3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde477-84-99,10-Dihydro-3-hydroxy-1-methoxy-9,10-dioxo-2-anthracenecarboxaldehydeCCRIS 6443DTXSID10197253DamnacantalWUC3CB63CD虎刺;土连翘HU CI;TU LIAN QIAOIndian Damnacanthus;Tall Hymenodictyon
Cross References
Trusted external identifiers retained for this final record.
Hit
C1282
Herb
HBIN022626
Npass
NPC208806
Tcmid
4621
Tcm Id
104831051119820198801988119882
Pub Chem
2948
Tcmbank
TCMBANKIN031265TCMBANKIN055588
Etcm Ingredient
Damnacanthal
Itcmdb Generated
ITX-INGREDIENT-E64A18453AA2ITX-INGREDIENT-D6FA0B7E35CE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78494
Jx
2.33456
Jy
2.42701
Bic
0.75698
Cic
0.60737
Phi
3.00867
Sic
0.86171
Log D
2.294
Sc 0
21
Sc 1
23
Sc 2
34
Alog P
2.309
Chi 0
15.1459
Chi 1
10.0958
Chi 2
8.92879
In Ch I
InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3
Mol Wt
282.251
Pmi X
121.337
Energy
44.11
Sc 3 C
9
Sc 3 P
51
Smiles
COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O
Zagreb
114
Chi 3 C
1.41212
Chi 3 P
8.36439
Chi V 0
11.0443
Chi V 1
6.1733
Chi V 2
4.58685
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
2.49134
Mol Log P
1.9887
Sc 3 Ch
0
Alog P Mr
75.899
Chi 3 Ch
0
Dipole X
1.7594
Dipole Y
-0.19373
Dipole Z
-0.00017
Iac Mean
1.44358
In Ch Ikey
IPDMWUNUULAXLU-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
虎刺;土连翘
Admet Bbb
-0.732
Chi V 3 C
0.56881
Chi V 3 P
3.50801
Es Sum D O
36.139
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
4
Hbd Count
1
Iac Total
44.7512
Jurs Rasa
0.6533
Jurs Rncg
0.19727
Jurs Rncs
7.65187
Jurs Rpcg
0.19292
Jurs Rpcs
1.58426
Jurs Rpsa
0.34669
Jurs Sasa
433.288
Jurs Tasa
283.069
Jurs Tpsa
150.219
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.7398
Shadow Xz
36.931
Shadow Yz
25.0431
Shadow Nu
3.86
Tcm Name2
HU CI;TU LIAN QIAO
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/1895.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.77003
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
9.855
Es Sum Ss O
5.084
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.3575
Kappa 2 Am
4.73007
Kappa 3 Am
1.75386
Num Hdonors
1
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
7.548
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.017
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.395
Es Sum Dss C
-0.786
Es Sum S Ch3
1.278
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-153.117
Jurs Dpsa 3
65.9081
Jurs Fnsa 1
0.67669
Jurs Fnsa 2
-1.23501
Jurs Fnsa 3
-0.12484
Jurs Fpsa 1
0.3233
Jurs Fpsa 2
0.32961
Jurs Fpsa 3
0.02727
Jurs Pnsa 1
293.202
Jurs Pnsa 2
-535.111
Jurs Pnsa 3
-54.0881
Jurs Ppsa 1
140.085
Jurs Ppsa 3
11.82
Jurs Wnsa 1
127.041
Jurs Wnsa 2
-231.857
Jurs Wnsa 3
-23.4357
Jurs Wpsa 1
60.6972
Jurs Wpsa 3
5.12146
Num Pi Bonds
0
Tcm Name En
Indian Damnacanthus;Tall Hymenodictyon
Admet Psa 2 D
81.648
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
1
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
1
Admet Alog P98
2.309
Admet Ext Ppb
1.70342
Drug Likeness
0.727
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
1
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
10
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
3.1956
Shadow Xyfrac
0.65087
Shadow Xzfrac
0.82744
Shadow Yzfrac
0.79905
Strain Energy
38.71
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
282.053
Molecular Sasa
445.789
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1257
Shadow Ylength
9.21676
Shadow Zlength
3.40042
Admet Bbb Level
3
Isomeric Smiles
COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O
Molecular Savol
401.428
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.11731
Admet Solubility
-3.559
Canonical Smiles
COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O
Herb Alias Names
477-84-9Damnacantal3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde3-Hydroxy-1-methoxyanthraquinone-2-aldehydeCCRIS 6443WUC3CB63CD2-Anthraquinonecarboxaldehyde, 3-hydroxy-1-methoxy-DTXSID101972539,10-Dihydro-3-hydroxy-1-methoxy-9,10-dioxo-2-anthracenecarboxaldehyde
Minimized Energy
5.4
Molecular Weight
282.050
Molecular Volume
204.42
Molecular Weight
282.25 g/mol
Num Macro Chains
0
Molecular Formula
C16H10O5
Molecular Formula
C16H10O5
Molecular Formula
C16H10O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
138.701
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.959
Admet Ext Hepatotoxic
-0.695784
Admet Unknown Alog P98
0
Molecular Surface Area
267.22
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
80.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.311
Admet Ext Ppb Applicability#Md
10.08
Fda Maximum Daily Dose (Fdamdd)
0.365
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3319
Admet Ext Ppb Applicability#Mdpvalue
0.884643
Molecular Fractional Polar Surface Area
0.301
Admet Ext Hepatotoxic Applicability#Md
10.8572
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011728
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009665
Quantitative Estimate Of Drug Likeness（Qed）
0.727