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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16146
- Core Entity Id
- 21116
- Source Entity Count
- 1
- Preferred Name
- Damnacanthol
- Name En
- Pubchem Id
- 160474
- Smiles Canonical
- COC1=C2C(=CC(=C1CO)O)C(=O)C3=CC=CC=C3C2=O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- ASFZQCLAQPBWDN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-6,17-18H,7H2,1H3
- Isomeric Smiles
- COC1=C2C(=CC(=C1CO)O)C(=O)C3=CC=CC=C3C2=O
- Cas Id
- Ob Score
- Mol Logp
- 1.6685
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7480
- Polar Surface Area
- 83.8300
- Molecular Volume
- 208.5400
- Alogp
- 1.9450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Damnacanthol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Damnacanthol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Damnacanthol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
damnacanthol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-hydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
477-83-8
Role
alias
Source
HERB_v2
Preferred
No
Name
477-83-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
8YF10MN2ZW
Role
alias
Source
HERB_v2
Preferred
No
Name
8YF10MN2ZW
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione, 3-hydroxy-2-(hydroxymethyl)-1-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 3-hydroxy-2-(hydroxymethyl)-1-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 6439
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 6439
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL522932
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL522932
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50197252
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50197252
Role
alias
Source
itcmdb_public
Preferred
No
Name
Damnacantol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Damnacantol
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8YF10MN2ZW
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8YF10MN2ZW
Role
alias
Source
itcmdb_public
Preferred
No
Name
虎刺
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU CI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Damnacanthus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-hydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione477-83-88YF10MN2ZW9,10-Anthracenedione, 3-hydroxy-2-(hydroxymethyl)-1-methoxy-CCRIS 6439CHEMBL522932DTXSID50197252DamnacantolUNII-8YF10MN2ZW虎刺HU CIIndian Damnacanthus
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022627
Npass
NPC290954
Tcmid
4622
Pub Chem
160474
Tcmbank
TCMBANKIN032969TCMBANKIN052673
Etcm Ingredient
Damnacanthol
Itcmdb Generated
ITX-INGREDIENT-1FA33860604BITX-INGREDIENT-B45222E54EDC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.49922
Jx
2.30918
Jy
2.40016
Bic
0.70631
Cic
0.89308
Phi
3.17491
Sic
0.79667
Log D
1.944
Sc 0
21
Sc 1
23
Sc 2
34
Alog P
1.945
Chi 0
15.1459
Chi 1
10.0958
Chi 2
8.92879
In Ch I
InChI=1S/C16H12O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-6,17-18H,7H2,1H3
Mol Wt
284.2670000000001
Pmi X
123.271
Energy
48.84
Sc 3 C
9
Sc 3 P
51
Smiles
COC1=C2C(=CC(=C1CO)O)C(=O)C3=CC=CC=C3C2=O
Zagreb
114
Chi 3 C
1.41212
Chi 3 P
8.36439
Chi V 0
11.213
Chi V 1
6.3187
Chi V 2
4.692
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
2.49134
Mol Log P
1.6685
Sc 3 Ch
0
Alog P Mr
76.124
Chi 3 Ch
0
Dipole X
4.6724
Dipole Y
1.76667
Dipole Z
-0.00027
Iac Mean
1.44957
In Ch Ikey
ASFZQCLAQPBWDN-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
虎刺
Admet Bbb
-0.9
Chi V 3 C
0.58503
Chi V 3 P
3.61097
Es Sum D O
25.109
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
3
Hbd Count
2
Iac Total
47.8358
Jurs Rasa
0.6583
Jurs Rncg
0.20388
Jurs Rncs
8.17024
Jurs Rpcg
0.22082
Jurs Rpcs
1.81338
Jurs Rpsa
0.34169
Jurs Sasa
435.866
Jurs Tasa
286.933
Jurs Tpsa
148.933
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.5306
Shadow Xz
37.1286
Shadow Yz
25.4882
Shadow Nu
3.88863
Tcm Name2
HU CI
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
4.99524
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
19.27
Es Sum Ss O
5.156
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6343
Kappa 2 Am
4.89011
Kappa 3 Am
1.82906
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
2
Es Count T N
0
Es Sum Aa Ch
7.702
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.634
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.704
Es Sum S Ch3
1.325
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-146.035
Jurs Dpsa 3
67.3196
Jurs Fnsa 1
0.66752
Jurs Fnsa 2
-1.28163
Jurs Fnsa 3
-0.13157
Jurs Fpsa 1
0.33247
Jurs Fpsa 2
0.29611
Jurs Fpsa 3
0.02288
Jurs Pnsa 1
290.951
Jurs Pnsa 2
-558.618
Jurs Pnsa 3
-57.346
Jurs Ppsa 1
144.916
Jurs Ppsa 3
9.97366
Jurs Wnsa 1
126.816
Jurs Wnsa 2
-243.483
Jurs Wnsa 3
-24.9952
Jurs Wpsa 1
63.1639
Jurs Wpsa 3
4.34718
Num Pi Bonds
0
Tcm Name En
Indian Damnacanthus
Admet Psa 2 D
85.162
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.495
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
1.945
Admet Ext Ppb
0.835906
Drug Likeness
0.748
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
0
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
12
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
3.16502
Shadow Xyfrac
0.64496
Shadow Xzfrac
0.82587
Shadow Yzfrac
0.80378
Strain Energy
39.89
Es Count Ss Ch2
1
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
284.068
Molecular Sasa
452.578
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.222
Shadow Ylength
9.3261
Shadow Zlength
3.40016
Admet Bbb Level
3
Isomeric Smiles
COC1=C2C(=CC(=C1CO)O)C(=O)C3=CC=CC=C3C2=O
Molecular Savol
404.195
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.42241
Admet Solubility
-2.917
Canonical Smiles
COC1=C2C(=CC(=C1CO)O)C(=O)C3=CC=CC=C3C2=O
Herb Alias Names
477-83-8Damnacantol3-hydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dioneCCRIS 6439UNII-8YF10MN2ZW8YF10MN2ZWDTXSID501972529,10-Anthracenedione, 3-hydroxy-2-(hydroxymethyl)-1-methoxy-CHEMBL522932
Minimized Energy
8.95
Molecular Weight
284.070
Molecular Volume
208.54
Molecular Weight
284.26 g/mol
Num Macro Chains
0
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
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
147.364
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.519
Admet Ext Hepatotoxic
0.419175
Admet Unknown Alog P98
0
Molecular Surface Area
273.07
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
83.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.325
Admet Ext Ppb Applicability#Md
10.1966
Fda Maximum Daily Dose (Fdamdd)
0.757
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.5876
Admet Ext Ppb Applicability#Mdpvalue
0.850666
Molecular Fractional Polar Surface Area
0.306
Admet Ext Hepatotoxic Applicability#Md
11.0049
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000797
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006102
Quantitative Estimate Of Drug Likeness（Qed）
0.382