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Herb: 2Ingredient: 1Target: 13Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2026
- Core Entity Id
- 5441
- Source Entity Count
- 1
- Preferred Name
- 2-hydroxymethylanthraquinone
- Name En
- Pubchem Id
- 87014
- Smiles Canonical
- C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO
- Molecular Formula
- C15H10O3
- Molecular Weight
- 238.2420
- Inchikey
- JYKHAJGLEVKEAA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO
- Cas Id
- 17241-59-7
- Ob Score
- 21.0700
- Mol Logp
- 1.9543
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7050
- Polar Surface Area
- 54.3700
- Molecular Volume
- 175.9500
- Alogp
- 2.2030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Hydroxymethylanthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Hydroxymethylanthraquinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-hydroxymethylanthraquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-hydroxymethylanthraquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-hydroxymethylanthraquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
17241-59-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
17241-59-7
Role
alias
Source
HERB_v2
Preferred
No
Name
17241-59-7
Role
alias
Source
TCMBank
Preferred
No
Name
2-(Hydroxymethyl)anthra-9,10-quinone #
Role
alias
Source
TCMBank
Preferred
No
Name
2-(Hydroxymethyl)anthraouinone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(Hydroxymethyl)anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(Hydroxymethyl)anthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(Hydroxymethyl)anthraquinone, 97%
Role
alias
Source
TCMBank
Preferred
No
Name
2-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(hydroxymethyl)anthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(hydroxymethyl)anthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2-(hydroxymethyl)anthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy methyl anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxymethyl-9,10-anthracenedione
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxymethyl-9,10-anthracenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxymethyl-9,10-anthracenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxymethyl-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
2-methylol-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
226521_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-02607 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
8878AA
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione, 2-(hydroxymethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 2-(hydroxymethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione,2-(hydroxymethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
A811412
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L3CRO
Role
alias
Source
TCMBank
Preferred
No
Name
ACM17241597
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209e4j
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-46211
Role
alias
Source
TCMBank
Preferred
No
Name
AK-60773
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015856505
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-22577
Role
alias
Source
TCMBank
Preferred
No
Name
AX8006254
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone, 2-(hydroxymethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone-2-methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthraquinone-2-methanol
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone-2-methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 2120452
Role
alias
Source
TCMBank
Preferred
No
Name
C-14180
Role
alias
Source
TCMBank
Preferred
No
Name
C10354
Role
alias
Source
TCMBank
Preferred
No
Name
CC-06112
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3522
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28649
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28649
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28649
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL21049
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4D4222
Role
alias
Source
TCMBank
Preferred
No
Name
DB-043896
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10169278
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 241-274-3
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0608819
Role
alias
Source
TCMBank
Preferred
No
Name
I14-14105
Role
alias
Source
TCMBank
Preferred
No
Name
J-010816
Role
alias
Source
TCMBank
Preferred
No
Name
JYKHAJGLEVKEAA-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
KB-15667
Role
alias
Source
TCMBank
Preferred
No
Name
LS-20692
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-1675986064
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00001236
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00001236
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00001236
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-003-928-146
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem24345
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL41511
Role
alias
Source
TCMBank
Preferred
No
Name
ST50308365
Role
alias
Source
TCMBank
Preferred
No
Name
ST5308365
Role
alias
Source
TCMBank
Preferred
No
Name
TR-007595
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03861620
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3861620
Role
alias
Source
TCMBank
Preferred
No
Name
百眼藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI YAN TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Littleleaf Indianmulberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17241-59-72-(Hydroxymethyl)anthra-9,10-quinone #2-(Hydroxymethyl)anthraouinone2-(Hydroxymethyl)anthraquinone2-(Hydroxymethyl)anthraquinone, 97%2-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione2-(hydroxymethyl)anthracene-9,10-dione2-Hydroxy methyl anthraquinone2-Hydroxymethyl-9,10-anthracenedione2-hydroxymethyl-9,10-anthraquinone2-methylol-9,10-anthraquinone226521_ALDRICH4-08-00-02607 (Beilstein Handbook Reference)8878AA9,10-Anthracenedione, 2-(hydroxymethyl)-9,10-Anthracenedione,2-(hydroxymethyl)-A811412AC1L3CROACM17241597ACMC-209e4jAJ-46211AK-60773AKOS015856505ANW-22577AX8006254Anthraquinone, 2-(hydroxymethyl)-Anthraquinone-2-methanolBRN 2120452C-14180C10354CC-06112CCRIS 3522CHEBI:28649CHEMBL21049CTK4D4222DB-043896DTXSID10169278EINECS 241-274-3FT-0608819I14-14105J-010816JYKHAJGLEVKEAA-UHFFFAOYSA-NKB-15667LS-20692MCULE-1675986064MFCD00001236MolPort-003-928-146PubChem24345SCHEMBL41511ST50308365ST5308365TR-007595ZINC03861620ZINC3861620百眼藤BAI YAN TENGLittleleaf Indianmulberry
Cross References
Trusted external identifiers retained for this final record.
Cas
17241-59-7
Herb
HBIN005813
Npass
NPC196673
Tcmid
10467
Tcmsp
MOL003427
Sym Map
SMIT01060
Pub Chem
87014
Tcmbank
TCMBANKIN015978TCMBANKIN053607
Etcm Ingredient
2-hydroxymethylanthraquinone
Itcmdb Generated
ITX-INGREDIENT-93645815920CITX-INGREDIENT-39290506BDFA
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9477
Jx
2.23073
Jy
2.28072
Bic
0.61316
Cic
1.22222
Phi
2.34946
Sic
0.70689
Log D
2.203
Sc 0
18
Sc 1
20
Sc 2
29
Type
Other ingredients
Alog P
2.203
Chi 0
12.6983
Chi 1
8.71954
Chi 2
7.74543
In Ch I
InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2
Mol Wt
238.242
Pmi X
73.2191
Cas Id
17241-59-7
Energy
26.16
Sc 3 C
7
Sc 3 P
42
Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO
Zagreb
98
Chi 3 C
1.13335
Chi 3 P
7.21728
Chi V 0
9.51226
Chi V 1
5.64341
Chi V 2
4.24188
Kappa 1
13.005
Kappa 2
5.17479
Kappa 3
2.17687
Mol Log P
1.954299999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
67.966
Chi 3 Ch
0
Dipole X
3.47259
Dipole Y
-2.18078
Dipole Z
-0.00027
Iac Mean
1.35815
In Ch Ikey
JYKHAJGLEVKEAA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.0721.07026521.07026511
Suppress
0
Tcm Name
百眼藤
Admet Bbb
-0.35
Chi V 3 C
0.50858
Chi V 3 P
3.17212
Es Sum D O
24.526
Es Sum T N
0
E Adj Equ
238.874
E Adj Mag
339.763
Hba Count
2
Hbd Count
1
Iac Total
38.0284
Jurs Rasa
0.68623
Jurs Rncg
0.28698
Jurs Rncs
13.8986
Jurs Rpcg
0.32811
Jurs Rpcs
2.45667
Jurs Rpsa
0.31376
Jurs Sasa
389.972
Jurs Tasa
267.611
Jurs Tpsa
122.361
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
68.5041
Shadow Xz
36.5558
Shadow Yz
22.3354
Shadow Nu
3.83324
Tcm Name2
BAI YAN TENG
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/4111.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.10057
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
9.09
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8666
Kappa 2 Am
3.89177
Kappa 3 Am
1.52295
Num Hdonors
1
Num Chains
3
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
11.671
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.312
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.292
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-242.158
Jurs Dpsa 3
56.7511
Jurs Fnsa 1
0.81048
Jurs Fnsa 2
-1.10611
Jurs Fnsa 3
-0.12999
Jurs Fpsa 1
0.18951
Jurs Fpsa 2
0.11206
Jurs Fpsa 3
0.01554
Jurs Pnsa 1
316.065
Jurs Pnsa 2
-431.35
Jurs Pnsa 3
-50.6889
Jurs Ppsa 1
73.907
Jurs Ppsa 3
6.06223
Jurs Wnsa 1
123.256
Jurs Wnsa 2
-168.215
Jurs Wnsa 3
-19.7672
Jurs Wpsa 1
28.8217
Jurs Wpsa 3
2.3641
Num Pi Bonds
0
Tcm Name En
Littleleaf Indianmulberry
Admet Psa 2 D
55.417
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.143
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
3
Num H Donors
1
Admet Alog P98
2.203
Admet Ext Ppb
2.80803
Drug Likeness
0.705
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
0
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
3
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
18
Rad Of Gyration
2.92403
Shadow Xyfrac
0.62438
Shadow Xzfrac
0.82491
Shadow Yzfrac
0.78036
Strain Energy
29.52
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
238.063
Molecular Sasa
406.757
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0334
Shadow Ylength
8.41799
Shadow Zlength
3.40008
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO
Molecular Savol
364.244
Molecule Weight
238.25
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.98379
Admet Solubility
-3.192
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO
Herb Alias Names
2-(Hydroxymethyl)anthraquinone17241-59-72-(hydroxymethyl)anthracene-9,10-dioneAnthraquinone-2-methanol9,10-Anthracenedione, 2-(hydroxymethyl)-MFCD000012362-Hydroxymethyl-9,10-anthracenedioneCHEBI:286492-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione
Minimized Energy
-3.36
Molecular Weight
238.060
Molecular Volume
175.95
Molecular Weight
238.24
Molecule Formula
C15H10O3
Num Macro Chains
0
Molecular Formula
C15H10O3
Molecular Formula
C15H10O3
Molecular Formula
C15H10O3
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
105.831
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.17
Admet Ext Hepatotoxic
-2.01097
Admet Unknown Alog P98
0
Molecular Surface Area
226.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
54.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.26
Admet Ext Ppb Applicability#Md
7.64923
Fda Maximum Daily Dose (Fdamdd)
0.858
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.12829
Admet Ext Ppb Applicability#Mdpvalue
0.999999
Molecular Fractional Polar Surface Area
0.24
Admet Ext Hepatotoxic Applicability#Md
7.859
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.344677
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.919142
Quantitative Estimate Of Drug Likeness（Qed）
0.389