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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38318
- Core Entity Id
- 63716
- Source Entity Count
- 1
- Preferred Name
- 1,3-dihydroxy-2-methoxyanthraquinone
- Name En
- Pubchem Id
- 146101
- Smiles Canonical
- COc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.2400
- Inchikey
- JHNIAAKMKICMPB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O5/c1-20-15-10(16)6-9-11(14(15)19)13(18)8-5-3-2-4-7(8)12(9)17/h2-6,16,19H,1H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
- Cas Id
- 10383-63-8
- Ob Score
- 18.5119
- Mol Logp
- 1.8818
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7050
- Polar Surface Area
- 83.8300
- Molecular Volume
- 193.1000
- Alogp
- 2.3080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,3-Dihydroxy-2-Methoxyanthraquinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,3-dihydroxy-2-methoxyanthraquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3-dihydroxy-2-methoxyanthraquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3-dihydroxy-2-methoxyanthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-dihydroxy-2-methoxyanthraquinone
Role
preferred
Source
itcmdb_public
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
1,3-dihydroxy-2-methoxy-anthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-dihydroxy-2-methoxy-anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydroxy-2-methoxyanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydroxy-2-methoxyanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
10383-63-8
Role
alias
Source
HERB_v2
Preferred
No
Name
10383-63-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione,1,3-dihydroxy-2-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione,1,3-dihydroxy-2-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anthragallol-2-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthragallol-2-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anthraquinone, 1,3-dihydroxy-2-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthraquinone, 1,3-dihydroxy-2-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL227588
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL227588
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18601895
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18601895
Role
alias
Source
itcmdb_public
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
anthragallol-2-methylether;1,3-Dihydroxy-2-methoxyanthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Dihydroxy-2-methoxyanthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-dihydroxy-2-methoxy-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-dihydroxy-2-methoxy-anthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
巴戟天Morinda officinalis1,3-dihydroxy-2-methoxy-anthraquinone1,3-dihydroxy-2-methoxyanthracene-9,10-dione10383-63-89,10-Anthracenedione,1,3-dihydroxy-2-methoxy-Anthragallol-2-methyl etherAnthraquinone, 1,3-dihydroxy-2-methoxy-CHEMBL227588SCHEMBL1860189513.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinalanthragallol-2-methylether;1,3-Dihydroxy-2-methoxyanthraquinone1,3-dihydroxy-2-methoxy-9,10-anthraquinone1,3-dihydroxy-2-methoxy-anthracene-9,10-dione
Cross References
Trusted external identifiers retained for this final record.
Cas
10383-63-8
Herb
HBIN001182HBIN016285
Npass
NPC312338
Tcmid
1361
Tcmsp
MOL009493
Sym Map
SMIT10617
Pub Chem
146101
Tcmbank
TCMBANKIN022310TCMBANKIN061542
Etcm Ingredient
1,3-dihydroxy-2-methoxyanthraquinone
Itcmdb Generated
ITX-INGREDIENT-062644C8224EITX-INGREDIENT-113B14051633
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58418
Jx
2.29562
Jy
2.39071
Bic
0.73043
Cic
0.73774
Phi
2.75586
Sic
0.8293
Log D
1.678
Sc 0
20
Sc 1
22
Sc 2
33
Type
Other ingredients
Alog P
2.308
Chi 0
14.4388
Chi 1
9.55774
Chi 2
8.7158
In Ch I
InChI=1S/C15H10O5/c1-20-15-10(16)6-9-11(14(15)19)13(18)8-5-3-2-4-7(8)12(9)17/h2-6,16,19H,1H3
Mol Wt
270.24
Pmi X
100.949
Cas Id
10383-63-8
Energy
31.4
Sc 3 C
9
Sc 3 P
49
Smiles
c1(O[H])c(C(=O)c(c([H])c([H])c([H])c2[H])c2C3=O)c3c([H])c(O[H])c1OC([H])([H])[H]
Zagreb
110
37 Flag
37
Chi 3 C
1.46849
Chi 3 P
8.13113
Chi V 0
10.5059
Chi V 1
5.87253
Chi V 2
4.40394
C Count
15
Kappa 1
14.9174
Kappa 2
5.65289
Kappa 3
2.29404
Mol Log P
1.8818
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
71.002
Chi 3 Ch
0
Dipole X
-1.55499
Dipole Y
2.41359
Dipole Z
0.00037
Iac Mean
1.45914
In Ch Ikey
JHNIAAKMKICMPB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
18.5118575618.512
Suppress
0
Tcm Name
巴戟天
Admet Bbb
-0.788
Chi V 3 C
0.55255
Chi V 3 P
3.32704
Es Sum D O
24.746
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
43.7744
Jurs Rasa
0.62541
Jurs Rncg
0.19074
Jurs Rncs
7.35763
Jurs Rpcg
0.20423
Jurs Rpcs
1.52914
Jurs Rpsa
0.37458
Jurs Sasa
414.761
Jurs Tasa
259.399
Jurs Tpsa
155.362
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
74.8674
Shadow Xz
37.9249
Shadow Yz
22.4007
Shadow Nu
3.93264
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/1,3-dihydroxy-2-methoxyanthraquinone.mol2
Chi V 3 Ch
0
Dipole Mag
2.87114
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
19.821
Es Sum Ss O
4.849
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.6816
Kappa 2 Am
4.34624
Kappa 3 Am
1.6513
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
7.5
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.793
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.881
Es Sum S Ch3
1.254
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-179.031
Jurs Dpsa 3
66.9688
Jurs Fnsa 1
0.71582
Jurs Fnsa 2
-1.34387
Jurs Fnsa 3
-0.13961
Jurs Fpsa 1
0.28417
Jurs Fpsa 2
0.27377
Jurs Fpsa 3
0.02185
Jurs Pnsa 1
296.896
Jurs Pnsa 2
-557.381
Jurs Pnsa 3
-57.9025
Jurs Ppsa 1
117.865
Jurs Ppsa 3
9.06633
Jurs Wnsa 1
123.141
Jurs Wnsa 2
-231.18
Jurs Wnsa 3
-24.0157
Jurs Wpsa 1
48.8857
Jurs Wpsa 3
3.76036
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
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
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
2.308
Admet Ext Ppb
-0.006704
Drug Likeness
0.705
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
10
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
3.09523
Shadow Xyfrac
0.66539
Shadow Xzfrac
0.83416
Shadow Yzfrac
0.78294
Strain Energy
30.13
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
270.053
Molecular Sasa
427.798
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3715
Shadow Ylength
8.41462
Shadow Zlength
3.40012
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
Molecular Savol
383.683
Molecule Weight
270.25
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.07603
Admet Solubility
-3.261
Canonical Smiles
COC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
Herb Alias Names
10383-63-81,3-dihydroxy-2-methoxyanthracene-9,10-dioneAnthraquinone, 1,3-dihydroxy-2-methoxy-1,3-dihydroxy-2-methoxy-anthraquinoneAnthragallol-2-methyl etheranthragallol 2-methyl ether9,10-Anthracenedione,1,3-dihydroxy-2-methoxy-CHEMBL227588SCHEMBL18601895
Minimized Energy
1.27
Molecular Weight
270.050
Molecular Volume
193.1
Molecular Weight
270.237
Num Macro Chains
0
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
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
147.364
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.354
Admet Ext Hepatotoxic
1.16503
Admet Unknown Alog P98
0
Molecular Surface Area
253.22
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
0.344
Admet Ext Ppb Applicability#Md
10.2479
Fda Maximum Daily Dose (Fdamdd)
0.386
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.5867
Admet Ext Ppb Applicability#Mdpvalue
0.833885
Molecular Fractional Polar Surface Area
0.331
Admet Ext Hepatotoxic Applicability#Md
10.8165
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.007031
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.010929
Quantitative Estimate Of Drug Likeness（Qed）
0.705