Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10081
- Core Entity Id
- 14372
- Source Entity Count
- 1
- Preferred Name
- Alizarin
- Name En
- Pubchem Id
- 6293
- Smiles Canonical
- C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O
- Molecular Formula
- C14H8O4
- Molecular Weight
- 240.2140
- Inchikey
- RGCKGOZRHPZPFP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O
- Cas Id
- 72-48-0
- Ob Score
- 32.6678
- Mol Logp
- 1.8732
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5880
- Polar Surface Area
- 74.5900
- Molecular Volume
- 171.1500
- Alogp
- 2.3240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alizarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alizarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alizarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
alizarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
05560_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Anthraquinonediol
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dihydroxy-9,10-anthracenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Dihydroxy-9,10-anthracenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Dihydroxy-9,10-anthracenedione
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dihydroxy-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dihydroxyanthrachinon
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dihydroxyanthrachinon [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dihydroxyanthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dihydroxyanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Dihydroxyanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-dihydroxyanthra-9,10-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-dihydroxyanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-dihydroxyanthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-dihydroxyanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
122777_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
1328-02-5
Role
alias
Source
TCMBank
Preferred
No
Name
32612_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
333174_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-03256 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4857-81-2
Role
alias
Source
TCMBank
Preferred
No
Name
72-48-0
Role
alias
Source
HERB_v2
Preferred
No
Name
72-48-0
Role
alias
Source
TCMBank
Preferred
No
Name
72-48-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
84754-86-9
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione, 1,2-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
AC-20177
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-18244
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-001373
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015916657
Role
alias
Source
TCMBank
Preferred
No
Name
ALIZARIN GREEN
Role
alias
Source
TCMBank
Preferred
No
Name
ALIZARINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALIZARINE
Role
alias
Source
HERB_v2
Preferred
No
Name
ALIZARINE
Role
alias
Source
TCMBank
Preferred
No
Name
Acid green 9
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarin B
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alizarin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Alizarin Red
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarin Red
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alizarin Red
Role
alias
Source
HERB_v2
Preferred
No
Name
Alizarina
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarine 3B
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarine B
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarine L paste
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarine Lake Red 2P
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarine Lake Red 3P
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarine Lake Red IPX
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarine NAC
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarine Paste 20 percent Bluish
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarine Red
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarine Red B
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarine Red B2
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarine Red IP
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarine Red IPP
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarine Red L
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarine indicator
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarine paste 20% bluish
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarinprimeveroside
Role
alias
Source
TCMBank
Preferred
No
Name
Alizerine NAC
Role
alias
Source
TCMBank
Preferred
No
Name
Alizerine Red IPP
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone, 1,2-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
B0791
Role
alias
Source
TCMBank
Preferred
No
Name
BG01793641
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1914037
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001704
Role
alias
Source
TCMBank
Preferred
No
Name
Brilliant Acid Green
Role
alias
Source
TCMBank
Preferred
No
Name
Brilliant Milling Green
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. 58000C
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. Mordant Red 11
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. Mordant Red 11C
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. Pigment Red 83
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. Pigment Red 83C
Role
alias
Source
TCMBank
Preferred
No
Name
C01474
Role
alias
Source
TCMBank
Preferred
No
Name
C37H34ClN2NaO6S2
Role
alias
Source
TCMBank
Preferred
No
Name
CBDivE_014227
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3530
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16866
Role
alias
Source
TCMBank
Preferred
No
Name
CI 58000
Role
alias
Source
TCMBank
Preferred
No
Name
Certiqual Alizarine
Role
alias
Source
TCMBank
Preferred
No
Name
Certiqual Alizarine D
Role
alias
Source
TCMBank
Preferred
No
Name
D And C Orange Number 15
Role
alias
Source
TCMBank
Preferred
No
Name
D and C Orange No. 15
Role
alias
Source
TCMBank
Preferred
No
Name
D and C Orange Number 15D
Role
alias
Source
TCMBank
Preferred
No
Name
Deep Crimson Madder 10821
Role
alias
Source
TCMBank
Preferred
No
Name
Deep Crimson Madder 10821E
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydroxy-9,10-anthracenedione
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006416
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-782-5
Role
alias
Source
TCMBank
Preferred
No
Name
Eljon Madder M
Role
alias
Source
TCMBank
Preferred
No
Name
Eljon madder
Role
alias
Source
TCMBank
Preferred
No
Name
Hydrogen [4-[(2-chlorophenyl)[4-[Ethyl(3-sulphonatobenzyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene](ethyl)(3-sulphonatobe nzyl)ammonium Na salt
Role
alias
Source
TCMBank
Preferred
No
Name
Hystazarin
Role
alias
Source
TCMBank
Preferred
No
Name
I14-51626
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001360
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000866
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003434
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006002
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001204
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002050
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000866
Role
alias
Source
TCMBank
Preferred
No
Name
LN: L C666 BV IVJ EQ FQ1
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00050440
Role
alias
Source
TCMBank
Preferred
No
Name
Mitsui Alizarine B
Role
alias
Source
TCMBank
Preferred
No
Name
Mitsui Alizarine BS
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-005-938-495
Role
alias
Source
TCMBank
Preferred
No
Name
Mordant Red 11
Role
alias
Source
TCMBank
Preferred
No
Name
Mordant Red 11
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mordant Red 11
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00095227-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095227-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095227-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_041501
Role
alias
Source
TCMBank
Preferred
No
Name
NEPTUNE GREEN SG
Role
alias
Source
TCMBank
Preferred
No
Name
NSC7212
Role
alias
Source
TCMBank
Preferred
No
Name
Pigment red 83
Role
alias
Source
TCMBank
Preferred
No
Name
SBB006481
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066502.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SODIUM 3-({[(1E,4E)-4-[(2-CHLOROPHENYL)(4-{ETHYL[(3-SULFONATOPHENYL)METHYL]AMINO}PHENYL)METHYLIDENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE](ETHYL)AMMONIO}METHYL)BENZENESULFONATE
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000613
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM210850
Role
alias
Source
TCMBank
Preferred
No
Name
Sanyo Carmine L2B
Role
alias
Source
TCMBank
Preferred
No
Name
Sanyo Carmine l2BT
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000320
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000397
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000262
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001555
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000150
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000386
Role
alias
Source
TCMBank
Preferred
No
Name
Turkey Red
Role
alias
Source
itcmdb_public
Preferred
No
Name
Turkey Red
Role
alias
Source
HERB_v2
Preferred
No
Name
Turkey Red
Role
alias
Source
TCMBank
Preferred
No
Name
Turkey Red (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Turkey Red W
Role
alias
Source
TCMBank
Preferred
No
Name
W-110000
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03860973
Role
alias
Source
TCMBank
Preferred
No
Name
alizarin
Role
alias
Source
TCMBank
Preferred
No
Name
potassium 3-[({4-[(2-chlorophenyl)(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl]phenyl}(ethyl)amino)methyl]benzenesulfonate
Role
alias
Source
TCMBank
Preferred
No
Name
alizarin(1,2-dihydroxyanthraquinone)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rubia akane RA-I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茜草根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN CAO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Madder Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Alizarin; alizarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
杨茜草; 茜草根; 掌叶大黄; 茜草; 羊角藤; 香车叶草; 洋茜草; 茜草科; 海巴戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG QIAN CAO; QIAN CAO GEN; ZHANG YE DA HUANG; HAI BA JI; Galium sp.; XIANG CHE YE CAO;
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Madder; Indian Madder Root; Indian Madder Root; Sorrel Rhubarb; Indianmulberry; Sorrel Rhubarb ; Common IndianmuIberry; Sweet Woodruff ;
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Brillia
Role
alias
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
Aliases
Additional names normalized into the restored final schema.
05560_FLUKA1,2-Anthraquinonediol1,2-Dihydroxy-9,10-anthracenedione1,2-Dihydroxy-9,10-anthraquinone1,2-Dihydroxyanthrachinon1,2-Dihydroxyanthrachinon [Czech]1,2-Dihydroxyanthraquinone1,2-dihydroxyanthra-9,10-quinone1,2-dihydroxyanthracene-9,10-dione122777_SIAL1328-02-532612_RIEDEL333174_SIAL4-08-00-03256 (Beilstein Handbook Reference)4857-81-272-48-084754-86-99,10-Anthracenedione, 1,2-dihydroxy-AC-20177AI3-18244AIDS-001373AKOS015916657ALIZARIN GREENALIZARINEAcid green 9Alizarin BAlizarin RedAlizarinaAlizarine 3BAlizarine BAlizarine L pasteAlizarine Lake Red 2PAlizarine Lake Red 3PAlizarine Lake Red IPXAlizarine NACAlizarine Paste 20 percent BluishAlizarine RedAlizarine Red BAlizarine Red B2Alizarine Red IPAlizarine Red IPPAlizarine Red LAlizarine indicatorAlizarine paste 20% bluishAlizarinprimeverosideAlizerine NACAlizerine Red IPPAnthraquinone, 1,2-dihydroxy-B0791BG01793641BRN 1914037BSPBio_001704Brilliant Acid GreenBrilliant Milling GreenC.I. 58000CC.I. Mordant Red 11C.I. Mordant Red 11CC.I. Pigment Red 83C.I. Pigment Red 83CC01474C37H34ClN2NaO6S2CBDivE_014227CCRIS 3530CHEBI:16866CI 58000Certiqual AlizarineCertiqual Alizarine DD And C Orange Number 15D and C Orange No. 15D and C Orange Number 15DDeep Crimson Madder 10821Deep Crimson Madder 10821EDihydroxy-9,10-anthracenedioneDivK1c_006416EINECS 200-782-5Eljon Madder MEljon madderHydrogen [4-[(2-chlorophenyl)[4-[Ethyl(3-sulphonatobenzyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene](ethyl)(3-sulphonatobe nzyl)ammonium Na saltHystazarinI14-51626InChI=1/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18KBio1_001360KBio2_000866KBio2_003434KBio2_006002KBio3_001204KBioGR_002050KBioSS_000866LN: L C666 BV IVJ EQ FQ1MFCD00050440Mitsui Alizarine BMitsui Alizarine BSMolPort-005-938-495Mordant Red 11NCGC00095227-01NCGC00095227-02NCGC00095227-03NCI60_041501NEPTUNE GREEN SGNSC7212Pigment red 83SBB006481SDCCGMLS-0066502.P001SODIUM 3-({[(1E,4E)-4-[(2-CHLOROPHENYL)(4-{ETHYL[(3-SULFONATOPHENYL)METHYL]AMINO}PHENYL)METHYLIDENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE](ETHYL)AMMONIO}METHYL)BENZENESULFONATESPBio_000613SPECTRUM210850Sanyo Carmine L2BSanyo Carmine l2BTSpecPlus_000320Spectrum2_000397Spectrum3_000262Spectrum4_001555Spectrum5_000150Spectrum_000386Turkey RedTurkey Red (VAN)Turkey Red WW-110000ZINC03860973potassium 3-[({4-[(2-chlorophenyl)(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl]phenyl}(ethyl)amino)methyl]benzenesulfonatealizarin(1,2-dihydroxyanthraquinone)Rubia akane RA-I茜草根QIAN CAO GENIndian Madder RootAlizarin; alizarin杨茜草; 茜草根; 掌叶大黄; 茜草; 羊角藤; 香车叶草; 洋茜草; 茜草科; 海巴戟YANG QIAN CAO; QIAN CAO GEN; ZHANG YE DA HUANG; HAI BA JI; Galium sp.; XIANG CHE YE CAO;Madder; Indian Madder Root; Indian Madder Root; Sorrel Rhubarb; Indianmulberry; Sorrel Rhubarb ; Common IndianmuIberry; Sweet Woodruff ;Brillia7.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
1328-02-572-48-0
Herb
HBIN015161HBIN042526
Npass
NPC294226
Tcmid
89918964
Tcmsp
MOL006160
Sym Map
SMIT01262SMIT07820
Tcm Id
11224112251122611227112281143611437122561747217537214107026
Pub Chem
6293
Tcmbank
TCMBANKIN001812TCMBANKIN054172TCMBANKIN033673TCMBANKIN058383TCMBANKIN054294
Itcmdb Generated
ITX-INGREDIENT-5D05F7E70D0AITX-INGREDIENT-D0A3FD645956
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.01687
Jx
2.32248
Jy
2.39445
Bic
0.62755
Cic
1.15304
Phi
2.16328
Sic
0.72348
Log D
1.661
Sc 0
18
Sc 1
20
Sc 2
30
Alog P
2.324
Chi 0
12.8614
Chi 1
8.60906
Chi 2
7.98535
In Ch I
InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H
Mol Wt
240.214
Pmi X
85.7387
Cas Id
72-48-0
Energy
25.49
Sc 3 C
8
Sc 3 P
44
Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O
Zagreb
100
37 Flag
37
Chi 3 C
1.33241
Chi 3 P
7.46243
Chi V 0
9.17502
Chi V 1
5.34349
Chi V 2
4.05968
C Count
14
Kappa 1
13.005
Kappa 2
4.83555
Kappa 3
1.98347
Mol Log P
1.873200000000001
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
64.539
Chi 3 Ch
0
Dipole X
3.27042
Dipole Y
-1.30053
Dipole Z
0.00006
Iac Mean
1.41955
In Ch Ikey
RGCKGOZRHPZPFP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
32.66780842
Suppress
1
Tcm Name
决明子
Admet Bbb
-0.642
Chi V 3 C
0.50151
Chi V 3 P
3.04463
Es Sum D O
24.375
Es Sum T N
0
E Adj Equ
243.936
E Adj Mag
354.413
Hba Count
2
Hbd Count
2
Iac Total
36.9085
Jurs Rasa
0.60146
Jurs Rncg
0.22494
Jurs Rncs
10.8939
Jurs Rpcg
0.25334
Jurs Rpcs
1.83571
Jurs Rpsa
0.39853
Jurs Sasa
379.077
Jurs Tasa
228.001
Jurs Tpsa
151.076
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
66.3046
Shadow Xz
33.4057
Shadow Yz
22.045
Shadow Nu
3.54114
Tcm Name2
决明
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/决明子/决明/structure/alizarin(1,2-dihydroxyanthraquinone).mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
3.51952
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
19.147
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.829
Kappa 2 Am
3.59582
Kappa 3 Am
1.37079
Num Hdonors
2
Num Chains
4
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
8.974
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.391
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.774
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
-277.153
Jurs Dpsa 3
63.7848
Jurs Fnsa 1
0.86556
Jurs Fnsa 2
-1.37827
Jurs Fnsa 3
-0.15392
Jurs Fpsa 1
0.13443
Jurs Fpsa 2
0.1044
Jurs Fpsa 3
0.01434
Jurs Pnsa 1
328.115
Jurs Pnsa 2
-522.469
Jurs Pnsa 3
-58.3462
Jurs Ppsa 1
50.962
Jurs Ppsa 3
5.43857
Jurs Wnsa 1
124.381
Jurs Wnsa 2
-198.056
Jurs Wnsa 3
-22.1177
Jurs Wpsa 1
19.3185
Jurs Wpsa 3
2.06163
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
76.232
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
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
4
Num H Donors
2
Admet Alog P98
2.324
Admet Ext Ppb
-2.07489
Drug Likeness
0.588
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
4
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
16
Organic Count
18
Rad Of Gyration
2.79003
Shadow Xyfrac
0.6651
Shadow Xzfrac
0.81602
Shadow Yzfrac
0.78306
Strain Energy
28.6
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
240.042
Molecular Sasa
391.612
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0401
Shadow Ylength
8.27988
Shadow Zlength
3.40004
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O
Molecular Savol
352.865
Molecule Weight
240.215|240.22
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.97906
Admet Solubility
-3.096
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O
Herb Alias Names
72-48-0Alizarin Red1,2-dihydroxyanthracene-9,10-dioneMordant Red 111,2-Dihydroxyanthraquinone1,2-Dihydroxy-9,10-anthracenedioneAlizarin BTurkey RedALIZARINE
Minimized Energy
-3.11
Molecular Volume
171.15
Molecular Weight
240.21
Molecule Formula
C14H8O4
Num Macro Chains
0
Molecular Formula
C14H8O4
Molecular Formula
C14H8O4
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1262.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.369
Admet Ext Hepatotoxic
1.85101
Admet Unknown Alog P98
0
Molecular Surface Area
217.86
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
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.36
Admet Ext Ppb Applicability#Md
9.75614
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.62512
Admet Ext Ppb Applicability#Mdpvalue
0.950106
Molecular Fractional Polar Surface Area
0.342
Admet Ext Hepatotoxic Applicability#Md
8.6367
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.195002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.640398