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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24957
- Core Entity Id
- 30936
- Source Entity Count
- 1
- Preferred Name
- Lucidin omega-methyl ether
- Name En
- Pubchem Id
- 149782
- Smiles Canonical
- COCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- OBAYLECORSQIQW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-21-7-11-12(17)6-10-13(16(11)20)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,17,20H,7H2,1H3
- Isomeric Smiles
- COCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
- Cas Id
- 79560-36-4
- Ob Score
- 18.7478
- Mol Logp
- 2.0196
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7520
- Polar Surface Area
- 83.8300
- Molecular Volume
- 207.5100
- Alogp
- 2.1280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lucidin Omega-Methyl Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lucidin omega-methyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lucidin omega-methyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3-Dihydroxy-2-methoxymethylanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dihydroxy-2-methoxymethylanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(Methoxymethyl)-1,3-dihydroxyanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(Methoxymethyl)-1,3-dihydroxyanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
79560-36-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
79560-36-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 6438
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 6438
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6555
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6555
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL485454
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL485454
Role
alias
Source
HERB_v2
Preferred
No
Name
Lucidin-
Role
alias
Source
HERB_v2
Preferred
No
Name
Lucidin-.omega.-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Lucidin-.omega.-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lucidin-|O-Me ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Me ether
Role
alias
Source
HERB_v2
Preferred
No
Name
lucidin ω-methyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
百眼藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI YAN TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Littleleaf lndianmulberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Dihydroxy-2-methoxymethylanthraquinone1,3-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione2-(Methoxymethyl)-1,3-dihydroxyanthraquinone79560-36-4CCRIS 6438CHEBI:6555CHEMBL485454Lucidin-Lucidin-.omega.-methyl etherLucidin-|O-Me etherO-Me etherlucidin ω-methyl ether百眼藤BAI YAN TENGLittleleaf lndianmulberry
Cross References
Trusted external identifiers retained for this final record.
Cas
79560-36-4
Herb
HBIN033659HBIN033661
Npass
NPC193703
Tcmid
13038255605989
Tcmsp
MOL006166
Sym Map
SMIT07825
Tcm Id
2882
Pub Chem
149782
Tcmbank
TCMBANKIN018535TCMBANKIN061928
Itcmdb Generated
ITX-INGREDIENT-9EFDD34DC7F6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.6897
Jx
2.24106
Jy
2.32763
Bic
0.74476
Cic
0.70261
Phi
3.17491
Sic
0.84003
Log D
1.767
Sc 0
21
Sc 1
23
Sc 2
34
Type
Other ingredients
Alog P
2.128
Chi 0
15.1459
Chi 1
10.0577
Chi 2
9.09623
In Ch I
InChI=1S/C16H12O5/c1-21-7-11-12(17)6-10-13(16(11)20)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,17,20H,7H2,1H3
Mol Wt
284.267
Pmi X
98.8458
Cas Id
79560-36-4
Energy
26.34
Sc 3 C
9
Sc 3 P
50
Smiles
COCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)Oc1([H])c([H])c(C(=O)c(c(O[H])c(C([H])([H])OC([H])([H])[H])c(O[H])c2[H])c2C3=O)c3c([H])c1[H]
Zagreb
114
Chi 3 C
1.46849
Chi 3 P
8.28173
Chi V 0
11.213
Chi V 1
6.31063
Chi V 2
4.78225
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
2.592
Mol Log P
2.0196
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.106
Chi 3 Ch
0
Dipole X
3.44171
Dipole Y
2.26599
Dipole Z
-3e-05
Iac Mean
1.44957
In Ch Ikey
OBAYLECORSQIQW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
18.7477865418.748
Suppress
0
Tcm Name
百眼藤
Admet Bbb
-0.844
Chi V 3 C
0.5899
Chi V 3 P
3.55891
Es Sum D O
24.928
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
0.66849
Jurs Rncg
0.19781
Jurs Rncs
1.61083
Jurs Rpcg
0.2225
Jurs Rpcs
1.77343
Jurs Rpsa
0.3315
Jurs Sasa
441.507
Jurs Tasa
295.145
Jurs Tpsa
146.362
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.2177
Shadow Xz
41.5238
Shadow Yz
22.2168
Shadow Nu
4.28251
Tcm Name2
BAI YAN TENG
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/4982.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.1207
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
20.174
Es Sum Ss O
4.895
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6343
Kappa 2 Am
4.89011
Kappa 3 Am
1.90662
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
7.617
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.13
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.829
Es Sum S Ch3
1.403
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-138.633
Jurs Dpsa 3
65.0238
Jurs Fnsa 1
0.65699
Jurs Fnsa 2
-1.26136
Jurs Fnsa 3
-0.12532
Jurs Fpsa 1
0.343
Jurs Fpsa 2
0.30317
Jurs Fpsa 3
0.02196
Jurs Pnsa 1
290.07
Jurs Pnsa 2
-556.898
Jurs Pnsa 3
-55.3272
Jurs Ppsa 1
151.437
Jurs Ppsa 3
9.69659
Jurs Wnsa 1
128.068
Jurs Wnsa 2
-245.874
Jurs Wnsa 3
-24.4273
Jurs Wpsa 1
66.8604
Jurs Wpsa 3
4.2811
Num Pi Bonds
0
Tcm Name En
Littleleaf lndianmulberry
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
-0.062
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
2.128
Admet Ext Ppb
1.93123
Drug Likeness
0.752
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
3.30343
Shadow Xyfrac
0.65198
Shadow Xzfrac
0.83866
Shadow Yzfrac
0.78306
Strain Energy
29.38
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
14.5615
Shadow Ylength
8.34403
Shadow Zlength
3.40021
Admet Bbb Level
3
Isomeric Smiles
COCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
Molecular Savol
404.195
Molecule Weight
284.28
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.86032
Admet Solubility
-3.024
Canonical Smiles
COCC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
Herb Alias Names
79560-36-42-(Methoxymethyl)-1,3-dihydroxyanthraquinone1,3-Dihydroxy-2-methoxymethylanthraquinone1,3-dihydroxy-2-(methoxymethyl)anthracene-9,10-dioneCCRIS 6438Lucidin-|O-Me etherCHEBI:6555Lucidin-.omega.-methyl etherCHEMBL485454
Minimized Energy
-3.04
Molecular Volume
207.51
Molecular Weight
284.263
Num Macro Chains
0
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
-2.528
Admet Ext Hepatotoxic
0.973288
Admet Unknown Alog P98
0
Molecular Surface Area
273.11
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
10.0739
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.0101
Admet Ext Ppb Applicability#Mdpvalue
0.886266
Molecular Fractional Polar Surface Area
0.306
Admet Ext Hepatotoxic Applicability#Md
12.137
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
9.2e-05