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Herb: 12Ingredient: 1Target: 3Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34780
- Core Entity Id
- 41848
- Source Entity Count
- 1
- Preferred Name
- Tectochinon
- Name En
- Pubchem Id
- 6773
- Smiles Canonical
- CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O
- Molecular Formula
- C15H10O2
- Molecular Weight
- 222.2430
- Inchikey
- NJWGQARXZDRHCD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3
- Isomeric Smiles
- CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O
- Cas Id
- 84-54-8
- Ob Score
- 26.6526
- Mol Logp
- 2.7704
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5860
- Polar Surface Area
- 34.1400
- Molecular Volume
- 168.4100
- Alogp
- 3.2940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tectochinon
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tectochinon
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tectochinon
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tectochinon
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Methyl-9,10-anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-9,10-anthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
84-54-8
Role
alias
Source
HERB_v2
Preferred
No
Name
84-54-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Techtoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Techtoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Tectoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Tectoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Methylanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Methylanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl anthraquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methylanthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
决明子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
小决明
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cassia Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
tectoquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茜草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Madder
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
2.化瘀止血药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
stasis-resolving hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
羊角藤;光泽巴戟;七叶黄皮;蔓九节;鸢尾;茜草根;柚木;曲轴海金沙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG JIAO TENG;GUANG ZE BA JI;QI YE HUANG PI;MAN JIU JIE;YUAN WEI;QIAN CAO GEN;YOU MU;QU ZHOU HAI JIN SHA;Diospyros sylvatica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common IndianmuIberry;Lucid lndianmulberry* ;Manyleaf Wampee* ;Creeping Ninenode;Roof Iris;Indian Madder Root;Common Teak;Flexuose Climbing Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methyl-9,10-anthraquinone2-Methylanthraquinone2-methylanthracene-9,10-dione84-54-89,10-Anthracenedione, 2-methyl-TechtoquinoneTectoquinonebeta-Methylanthraquinone2-Methyl anthraquinone决明子小决明Cassia Seed2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal茜草Madder7.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal羊角藤;光泽巴戟;七叶黄皮;蔓九节;鸢尾;茜草根;柚木;曲轴海金沙YANG JIAO TENG;GUANG ZE BA JI;QI YE HUANG PI;MAN JIU JIE;YUAN WEI;QIAN CAO GEN;YOU MU;QU ZHOU HAI JIN SHA;Diospyros sylvaticaCommon IndianmuIberry;Lucid lndianmulberry* ;Manyleaf Wampee* ;Creeping Ninenode;Roof Iris;Indian Madder Root;Common Teak;Flexuose Climbing Fern
Cross References
Trusted external identifiers retained for this final record.
Cas
84-54-8
Herb
HBIN006024HBIN045830
Npass
NPC289883
Tcmid
14137
Tcmsp
MOL003991
Sym Map
SMIT05983SMIT16537
Pub Chem
6773
Tcmbank
TCMBANKIN059942TCMBANKIN003004TCMBANKIN028125TCMBANKIN051392
Etcm Ingredient
2-Methyl anthraquinone
Itcmdb Generated
ITX-INGREDIENT-1B4987233E21ITX-INGREDIENT-DC9E7BEF3E8EITX-INGREDIENT-FBA447027380ITX-INGREDIENT-F8DBECD05311
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.79334
Jx
2.29961
Jy
2.34055
Bic
0.58746
Cic
1.29411
Phi
1.98556
Sic
0.68339
Log D
3.294
Sc 0
17
Sc 1
19
Sc 2
28
Type
Other ingredients
Alog P
3.294
Chi 0
11.9912
Chi 1
8.18154
Chi 2
7.57633
In Ch I
InChI=1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3
Mol Wt
222.243
Pmi X
73.1963
Cas Id
84-54-8
Energy
25.9
Sc 3 C
7
Sc 3 P
40
Smiles
CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O
Zagreb
94
37 Flag
37
Chi 3 C
1.2179
Chi 3 P
6.79351
Chi V 0
9.35794
Chi V 1
5.47363
Chi V 2
4.25287
C Count
15
Kappa 1
12.0554
Kappa 2
4.59183
Kappa 3
1.96
Mol Log P
2.770420000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
66.192
Chi 3 Ch
0
Dipole X
-0.15027
Dipole Y
0.44062
Dipole Z
2e-05
Iac Mean
1.27997
In Ch Ikey
NJWGQARXZDRHCD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
26.6526256826.65262626.653
Suppress
0
Tcm Name
决明子
Admet Bbb
0.317
Chi V 3 C
0.5574
Chi V 3 P
3.08063
Es Sum D O
24.466
Es Sum T N
0
E Adj Equ
224.729
E Adj Mag
325.212
Hba Count
2
Hbd Count
0
Iac Total
34.5593
Jurs Rasa
0.80066
Jurs Rncg
0.27568
Jurs Rncs
10.5748
Jurs Rpcg
0.37094
Jurs Rpcs
2.77736
Jurs Rpsa
0.19933
Jurs Sasa
379.485
Jurs Tasa
303.84
Jurs Tpsa
75.6452
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
65.0517
Shadow Xz
34.2438
Shadow Yz
22.4746
Shadow Nu
3.59314
Tcm Name2
小决明
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/决明子/小决明/structure/2-methylanthraquinone.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
0.46554
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.96756
Kappa 2 Am
3.38645
Kappa 3 Am
1.33972
Num Hdonors
0
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
12.358
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.043
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.117
Es Sum S Ch3
1.915
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-307.51
Jurs Dpsa 3
39.1599
Jurs Fnsa 1
0.90516
Jurs Fnsa 2
-0.94735
Jurs Fnsa 3
-0.09377
Jurs Fpsa 1
0.09483
Jurs Fpsa 2
0.0496
Jurs Fpsa 3
0.00942
Jurs Pnsa 1
343.498
Jurs Pnsa 2
-359.504
Jurs Pnsa 3
-35.5839
Jurs Ppsa 1
35.9874
Jurs Ppsa 3
3.57598
Jurs Wnsa 1
130.352
Jurs Wnsa 2
-136.427
Jurs Wnsa 3
-13.5036
Jurs Wpsa 1
13.6567
Jurs Wpsa 3
1.35703
Num Pi Bonds
0
Tcm Name En
Cassia Seed
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Admet Psa 2 D
34.601
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
0
Es Count Ss O
0
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
2
Num H Donors
0
Admet Alog P98
3.294
Admet Ext Ppb
4.42903
Drug Likeness
0.586
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
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
2
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
17
Rad Of Gyration
2.67361
Shadow Xyfrac
0.63278
Shadow Xzfrac
0.82437
Shadow Yzfrac
0.78552
Strain Energy
29.08
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
222.068
Molecular Sasa
391.837
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.217
Shadow Ylength
8.41467
Shadow Zlength
3.4001
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O
Molecular Savol
350.513
Molecule Weight
222.25
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.69947
Admet Solubility
-4.672
Canonical Smiles
CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O
Herb Alias Names
2-Methylanthraquinone84-54-8Tectoquinone2-methylanthracene-9,10-dione2-Methyl anthraquinoneTechtoquinone2-Methyl-9,10-anthraquinonebeta-Methylanthraquinone9,10-Anthracenedione, 2-methyl-
Minimized Energy
-3.18
Molecular Weight
222.070
Molecular Volume
168.41
Molecular Weight
222.24 g/mol
Num Macro Chains
0
Molecular Formula
C15H10O2
Molecular Formula
C15H10O2
Molecular Formula
C15H10O2
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.832
Admet Ext Hepatotoxic
-0.295194
Admet Unknown Alog P98
0
Molecular Surface Area
216.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
34.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.179
Admet Ext Ppb Applicability#Md
7.5447
Fda Maximum Daily Dose (Fdamdd)
0.872
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.56187
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.157
Admet Ext Hepatotoxic Applicability#Md
8.64622
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.211145
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.63575
Quantitative Estimate Of Drug Likeness（Qed）
0.586