ITCMDBv1
IngredientID 42808

(1)-hydroxymethyl-3,6-dimethoxyl-2,8-dihydroxylanthraquinone

C17H14O7

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Herb: 1Ingredient: 1Target: 9Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
42808
Core Entity Id
85819
Source Entity Count
1
Preferred Name
(1)-hydroxymethyl-3,6-dimethoxyl-2,8-dihydroxylanthraquinone
Name En
Pubchem Id
162902895
Smiles Canonical
COc1cc(O)c2c(c1)C(=O)c1cc(OC)c(O)c(CO)c1C2=O
Molecular Formula
C17H14O7
Molecular Weight
330.2890
Inchikey
HOOTUKAFVOGMEC-UHFFFAOYSA-N
Inchi
InChI=1S/C17H14O7/c1-23-7-3-8-14(11(19)4-7)17(22)13-9(15(8)20)5-12(24-2)16(21)10(13)6-18/h3-5,18-19,21H,6H2,1-2H3
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
1.6870
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
Polar Surface Area
113.2900
Molecular Volume
241.4700
Alogp
1.6870

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(1)-hydroxymethyl-3,6-dimethoxyl-2,8-dihydroxylanthraquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1)-hydroxymethyl-3,6-dimethoxyl-2,8-dihydroxylanthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
羊蹄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Rumex japonicus
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YANG TI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

羊蹄Rumex japonicusYANG TI7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN009301
Etcm Ingredient
(1)-hydroxymethyl-3,6-dimethoxyl-2,8-dihydroxylanthraquinone
Itcmdb Generated
ITX-INGREDIENT-0496918AEFE4ITX-INGREDIENT-84ABC23A4F0D

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.57393
Jx
2.28432
Jy
2.39767
Bic
0.70249
Cic
1.01102
Phi
4.03856
Sic
0.77949
Log D
1.282
Sc 0
24
Sc 1
26
Sc 2
39
Alog P
1.687
Chi 0
17.5935
Chi 1
11.4383
Chi 2
10.2589
Pmi X
167.532
Energy
32.13
Sc 3 C
11
Sc 3 P
58
Smiles
c1(C([H])([H])O[H])c(C(=O)c(c(O[H])c([H])c(OC([H])([H])[H])c2[H])c2C3=O)c3c([H])c(OC([H])([H])[H])c1O[H]
Zagreb
130
37 Flag
37
Chi 3 C
1.81431
Chi 3 P
9.58274
Chi V 0
12.9138
Chi V 1
6.98203
Chi V 2
5.21399
C Count
17
Kappa 1
18.7811
Kappa 2
7.31886
Kappa 3
3.0214
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
84.281
Chi 3 Ch
0
Dipole X
-4.02467
Dipole Y
4.33178
Dipole Z
0.00065
Iac Mean
1.49947
Is Chiral
0
Tcm Name
羊蹄
Chi V 3 C
0.7072
Chi V 3 P
4.01394
Es Sum D O
25.573
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
4
Hbd Count
3
Iac Total
56.9799
Jurs Rasa
0.56809
Jurs Rncg
0.1618
Jurs Rncs
6.31048
Jurs Rpcg
0.17466
Jurs Rpcs
1.34994
Jurs Rpsa
0.4319
Jurs Sasa
481.271
Jurs Tasa
273.408
Jurs Tpsa
207.864
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
90.2029
Shadow Xz
40.526
Shadow Yz
26.126
Shadow Nu
4.21683
Tcm Name2
Rumex japonicus
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/羊蹄/Rumex japonicus/Structure/(1)-hydroxymethyl-3,6-dimethoxyl-2,8-dihydroxylanthraquinone.mol2
Chi V 3 Ch
0
Dipole Mag
5.91289
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
29.766
Es Sum Ss O
10.008
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4382
Kappa 2 Am
5.89635
Kappa 3 Am
2.30586
Num Chains
7
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
3.816
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.118
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.205
Es Sum S Ch3
2.662
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-33.9647
Jurs Dpsa 3
85.8691
Jurs Fnsa 1
0.53528
Jurs Fnsa 2
-1.2953
Jurs Fnsa 3
-0.14943
Jurs Fpsa 1
0.46471
Jurs Fpsa 2
0.52446
Jurs Fpsa 3
0.029
Jurs Pnsa 1
257.618
Jurs Pnsa 2
-623.388
Jurs Pnsa 3
-71.9118
Jurs Ppsa 1
223.653
Jurs Ppsa 3
13.9573
Jurs Wnsa 1
123.984
Jurs Wnsa 2
-300.019
Jurs Wnsa 3
-34.6091
Jurs Wpsa 1
107.638
Jurs Wpsa 3
6.71726
Num Pi Bonds
0
Tcm Name En
YANG TI
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
Admet Psa 2 D
114.908
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.671
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
7
Num H Donors
3
Admet Alog P98
1.687
Admet Ext Ppb
-1.4008
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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 Fragments
1
Num Hydrogens
14
Num Ring Bonds
16
Organic Count
24
Rad Of Gyration
3.20476
Shadow Xyfrac
0.66145
Shadow Xzfrac
0.83101
Shadow Yzfrac
0.80787
Strain Energy
33.36
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
330.074
Molecular Sasa
498.399
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3402
Shadow Ylength
9.50962
Shadow Zlength
3.40069
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
4
Molecular Savol
444.145
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.52814
Admet Solubility
-2.909
Minimized Energy
-1.23
Molecular Weight
330.070
Molecular Volume
241.47
Molecular Weight
330.289
Num Macro Chains
0
Molecular Formula
C17H14O7
Molecular Formula
C17H14O7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
188.896
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.949
Admet Ext Hepatotoxic
1.62739
Admet Unknown Alog P98
0
Molecular Surface Area
319.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
113.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.379
Admet Ext Ppb Applicability#Md
9.73009
Fda Maximum Daily Dose (Fdamdd)
0.897
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.5223
Admet Ext Ppb Applicability#Mdpvalue
0.953735
Molecular Fractional Polar Surface Area
0.354
Admet Ext Hepatotoxic Applicability#Md
11.8569
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000288
Quantitative Estimate Of Drug Likeness（Qed）
0.331