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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32117
- Core Entity Id
- 38886
- Source Entity Count
- 1
- Preferred Name
- Rubiadin-1-methyl ether
- Name En
- Pubchem Id
- 96191
- Smiles Canonical
- COc1c(C)c(O)cc2c1C(=O)c1ccccc1C2=O
- Molecular Formula
- C16H12O4
- Molecular Weight
- 268.2680
- Inchikey
- NTBUBTCXACOEEC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O4/c1-8-12(17)7-11-13(16(8)20-2)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3
- Isomeric Smiles
- CC1=C(C=C2C(=C1OC)C(=O)C3=CC=CC=C3C2=O)O
- Cas Id
- 7460-43-7
- Ob Score
- 20.0320
- Mol Logp
- 2.4846
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7360
- Polar Surface Area
- 63.6000
- Molecular Volume
- 203.3900
- Alogp
- 3.0360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rubiadin-1-Methyl Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rubiadin-1-methyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rubiadin-1-methyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rubiadin-1-methyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
rubiadin 1-methyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
巴戟天
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Morinda officinalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-Hydroxy-1-methoxy-2-methyl-anthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-1-methoxy-2-methylanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-1-methoxy-2-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-1-methoxy-2-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
7460-43-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
7460-43-7
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 3-hydroxy-1-methoxy-2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione, 3-hydroxy-1-methoxy-2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD12031637
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD12031637
Role
alias
Source
HERB_v2
Preferred
No
Name
MK2IXH6AUE
Role
alias
Source
HERB_v2
Preferred
No
Name
MK2IXH6AUE
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-59063
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-59063
Role
alias
Source
HERB_v2
Preferred
No
Name
Rubiadin 1-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rubiadin 1-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
rubiadin 1-methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
1, 3-dihydroxy-2-methylanthraguinone
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
rubiadin 1-methyl ether巴戟天Morinda officinalis3-Hydroxy-1-methoxy-2-methyl-anthraquinone3-Hydroxy-1-methoxy-2-methylanthraquinone3-hydroxy-1-methoxy-2-methylanthracene-9,10-dione7460-43-79,10-Anthracenedione, 3-hydroxy-1-methoxy-2-methyl-MFCD12031637MK2IXH6AUENSC-5906313.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal1, 3-dihydroxy-2-methylanthraguinone
Cross References
Trusted external identifiers retained for this final record.
Cas
7460-43-7
Herb
HBIN042543HBIN001186
Npass
NPC67172
Tcmid
1898441923
Tcmsp
MOL009565
Sym Map
SMIT10681
Tcm Id
20479
Pub Chem
96191
Tcmbank
TCMBANKIN052113TCMBANKIN059732
Etcm Ingredient
rubiadin 1-methyl ether
Itcmdb Generated
ITX-INGREDIENT-3F3B6BE2B7BBITX-INGREDIENT-CADDACE4D2EA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58418
Jx
2.33066
Jy
2.41213
Bic
0.73043
Cic
0.73774
Phi
2.77768
Sic
0.8293
Log D
3.033
Sc 0
20
Sc 1
22
Sc 2
33
Type
Other ingredients
Alog P
3.036
Chi 0
14.4388
Chi 1
9.55774
Chi 2
8.7158
In Ch I
InChI=1S/C16H12O4/c1-8-12(17)7-11-13(16(8)20-2)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3
Mol Wt
268.268
Pmi X
121.14
Cas Id
7460-43-7
Energy
46.03
Sc 3 C
9
Sc 3 P
49
Smiles
c1([H])c([H])c(C(=O)c(c(OC([H])([H])[H])c(C([H])([H])[H])c(O[H])c2[H])c2C3=O)c3c([H])c1[H]
Zagreb
110
37 Flag
37
Chi 3 C
1.46849
Chi 3 P
8.18506
Chi V 0
11.0587
Chi V 1
6.14892
Chi V 2
4.68033
C Count
16
Kappa 1
14.9174
Kappa 2
5.65289
Kappa 3
2.29404
Mol Log P
2.484620000000001
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
74.349
Chi 3 Ch
0
Dipole X
1.65172
Dipole Y
0.76233
Dipole Z
0
Iac Mean
1.40563
In Ch Ikey
NTBUBTCXACOEEC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
20.03220.03226238
Suppress
0
Tcm Name
巴戟天
Admet Bbb
-0.234
Chi V 3 C
0.62164
Chi V 3 P
3.59438
Es Sum D O
25.049
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
3
Hbd Count
1
Iac Total
44.9804
Jurs Rasa
0.72513
Jurs Rncg
0.2306
Jurs Rncs
10.4764
Jurs Rpcg
0.251
Jurs Rpcs
2.06122
Jurs Rpsa
0.27486
Jurs Sasa
425.674
Jurs Tasa
308.67
Jurs Tpsa
117.004
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
76.3574
Shadow Xz
34.8858
Shadow Yz
24.9318
Shadow Nu
3.65568
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/巴戟天/Structure/rubiadin 1-methyl ether.mol2
Chi V 3 Ch
0
Dipole Mag
1.81915
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
9.895
Es Sum Ss O
5.224
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7196
Kappa 2 Am
4.36756
Kappa 3 Am
1.66143
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
2
Es Count T N
0
Es Sum Aa Ch
8
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.796
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.529
Es Sum S Ch3
3.062
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-188.978
Jurs Dpsa 3
54.1055
Jurs Fnsa 1
0.72197
Jurs Fnsa 2
-1.12872
Jurs Fnsa 3
-0.10872
Jurs Fpsa 1
0.27802
Jurs Fpsa 2
0.21784
Jurs Fpsa 3
0.01838
Jurs Pnsa 1
307.326
Jurs Pnsa 2
-480.466
Jurs Pnsa 3
-46.2789
Jurs Ppsa 1
118.348
Jurs Ppsa 3
7.82665
Jurs Wnsa 1
130.821
Jurs Wnsa 2
-204.522
Jurs Wnsa 3
-19.6997
Jurs Wpsa 1
50.3776
Jurs Wpsa 3
3.3316
Num Pi Bonds
0
Tcm Name En
Morinda officinalis
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
64.347
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
4
Num H Donors
1
Admet Alog P98
3.036
Admet Ext Ppb
1.33253
Drug Likeness
0.736
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
2
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
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.98464
Shadow Xyfrac
0.67184
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.80193
Strain Energy
37.97
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
268.074
Molecular Sasa
437.658
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4302
Shadow Ylength
9.14337
Shadow Zlength
3.40023
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
2
Isomeric Smiles
CC1=C(C=C2C(=C1OC)C(=O)C3=CC=CC=C3C2=O)O
Molecular Savol
390.463
Molecule Weight
268.28
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.7845
Admet Solubility
-4.164
Canonical Smiles
CC1=C(C=C2C(=C1OC)C(=O)C3=CC=CC=C3C2=O)O
Herb Alias Names
Rubiadin 1-methyl ether7460-43-73-hydroxy-1-methoxy-2-methylanthracene-9,10-dione3-Hydroxy-1-methoxy-2-methyl-anthraquinoneMK2IXH6AUENSC-590639,10-Anthracenedione, 3-hydroxy-1-methoxy-2-methyl-3-Hydroxy-1-methoxy-2-methylanthraquinoneMFCD12031637
Minimized Energy
8.06
Molecular Weight
268.070
Molecular Volume
203.39
Molecular Weight
268.264
Num Macro Chains
0
Molecular Formula
C16H12O4
Molecular Formula
C16H12O4
Molecular Formula
C16H12O4
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
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.286
Admet Ext Hepatotoxic
2.01391
Admet Unknown Alog P98
0
Molecular Surface Area
263.33
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.255
Admet Ext Ppb Applicability#Md
10.0609
Fda Maximum Daily Dose (Fdamdd)
0.845
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.9771
Admet Ext Ppb Applicability#Mdpvalue
0.889677
Molecular Fractional Polar Surface Area
0.241
Admet Ext Hepatotoxic Applicability#Md
11.0105
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003097
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005994
Quantitative Estimate Of Drug Likeness（Qed）
0.736