ITCMDBv1
IngredientID 14374

Chrysophanol

C15H10O4

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Herb: 12Ingredient: 1Reference: 9Target: 12Links: 33
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14374
Core Entity Id
19145
Source Entity Count
1
Preferred Name
Chrysophanol
Name En
Pubchem Id
10208
Smiles Canonical
Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
Molecular Formula
C15H10O4
Molecular Weight
254.2410
Inchikey
LQGUBLBATBMXHT-UHFFFAOYSA-N
Inchi
InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
Cas Id
481-74-3
Ob Score
Mol Logp
2.1816
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.6440
Polar Surface Area
74.5900
Molecular Volume
184.8700
Alogp
2.8100

Names

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

Name
Chrysophanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chrysophanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chrysophanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
chrysophanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
矮地茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AI DI CHA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxy-3-methyl-9,10-anthracenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-Dihydroxy-3-methyl-9,10-anthracenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8-Dihydroxy-3-methylanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8-Dihydroxy-3-methylanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-dihydroxy-3-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-dihydroxy-3-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylchrysazin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylchrysazin
Role
alias
Source
itcmdb_public
Preferred
No
Name
481-74-3
Role
alias
Source
HERB_v2
Preferred
No
Name
481-74-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
C.I. Natural Yellow 23
Role
alias
Source
itcmdb_public
Preferred
No
Name
C.I. Natural Yellow 23
Role
alias
Source
HERB_v2
Preferred
No
Name
CHRYSOPHANIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
CHRYSOPHANIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 37132
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 37132
Role
alias
Source
itcmdb_public
Preferred
No
Name
Turkey rhubarb
Role
alias
Source
HERB_v2
Preferred
No
Name
Turkey rhubarb
Role
alias
Source
itcmdb_public
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.止咳平喘药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Deoxyandrographiside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
deoxyandrographiside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,8-dihydroxy-3-methylanthraquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
决明子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
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
样题
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG TI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Dock
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

矮地茶AI DI CHA1,8-Dihydroxy-3-methyl-9,10-anthracenedione1,8-Dihydroxy-3-methylanthraquinone1,8-dihydroxy-3-methylanthracene-9,10-dione3-Methylchrysazin481-74-3C.I. Natural Yellow 23CHRYSOPHANIC ACIDNSC 37132Turkey rhubarb9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)Deoxyandrographiside决明子决明Cassia Seed2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal样题YANG TIJapanese Dock

Cross References

Trusted external identifiers retained for this final record.

Cas
481-74-3
Hit
C1240
Herb
HBIN020479HBIN023348HBIN020478HBIN021801
Npass
NPC282923
Tcmid
2371836152516732407
Tcmsp
MOL001729
Sym Map
SMIT01333SMIT02650SMIT02445SMIT04098
Tcm Id
57225011103981651516516197761977721796217972208422085220862208722088220892209022091
Pub Chem
10208
Tcmbank
TCMBANKIN043356TCMBANKIN000167TCMBANKIN007870TCMBANKIN054301TCMBANKIN059932
Etcm Ingredient
1,8-dihydroxy-3-methylanthraquinone
Itcmdb Generated
ITX-INGREDIENT-08AB6D53C07FITX-INGREDIENT-3047E765C52AITX-INGREDIENT-86D83CD6C148ITX-INGREDIENT-9270A30B9FA2ITX-INGREDIENT-65CB29A63E0A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.26082
Jx
2.3433
Jy
2.4133
Bic
0.67123
Cic
0.98709
Phi
2.38287
Sic
0.76762
Log D
2.077
Sc 0
19
Sc 1
21
Sc 2
32
Type
Other ingredients
Alog P
2.81
Chi 0
13.7317
Chi 1
9.0029
Chi 2
8.66269
In Ch I
InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3
Mol Wt
254.241
Pmi X
109.962
Cas Id
481-74-3
Energy
25.55
Sc 3 C
9
Sc 3 P
46
Smiles
c1([H])c(O[H])c(C(=O)c(c(O[H])c([H])c([H])c2[H])c2C3=O)c3c([H])c1C([H])([H])[H]
Zagreb
106
37 Flag
37
Chi 3 C
1.63936
Chi 3 P
7.51345
Chi V 0
10.0977
Chi V 1
5.75417
Chi V 2
4.56455
C Count
15
Kappa 1
13.9592
Kappa 2
5.08007
Kappa 3
2.17769
Mol Log P
2.18162
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.58
Chi 3 Ch
0
Dipole X
-3.67047
Dipole Y
0.54316
Dipole Z
-0.00013
Iac Mean
1.41582
In Ch Ikey
LQGUBLBATBMXHT-UHFFFAOYSA-N
Is Chiral
0
Suppress
1
Tcm Name
矮地茶
Admet Bbb
-0.492
Chi V 3 C
0.66716
Chi V 3 P
3.24771
Es Sum D O
24.669
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
2
Hbd Count
2
Iac Total
41.0588
Jurs Rasa
0.65503
Jurs Rncg
0.22504
Jurs Rncs
8.72889
Jurs Rpcg
0.26198
Jurs Rpcs
1.89828
Jurs Rpsa
0.34496
Jurs Sasa
401.911
Jurs Tasa
263.264
Jurs Tpsa
138.647
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
70.9996
Shadow Xz
34.3266
Shadow Yz
23.3308
Shadow Nu
3.60174
Tcm Name2
决明
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/矮地茶/Structure/chrysophanol.mol2
Reference
2, 4, 555, 582, 608, 660, 661, 3057, 4600, 4642, 4711, 5232, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
3.71043
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
19.648
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7715
Kappa 2 Am
3.8461
Kappa 3 Am
1.54304
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
7.356
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.483
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.89
Es Sum S Ch3
1.731
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-301.436
Jurs Dpsa 3
59.7243
Jurs Fnsa 1
0.875
Jurs Fnsa 2
-1.4002
Jurs Fnsa 3
-0.13591
Jurs Fpsa 1
0.12499
Jurs Fpsa 2
0.09507
Jurs Fpsa 3
0.01269
Jurs Pnsa 1
351.673
Jurs Pnsa 2
-562.752
Jurs Pnsa 3
-54.6223
Jurs Ppsa 1
50.2375
Jurs Ppsa 3
5.10203
Jurs Wnsa 1
141.341
Jurs Wnsa 2
-226.176
Jurs Wnsa 3
-21.9533
Jurs Wpsa 1
20.191
Jurs Wpsa 3
2.05056
Num Pi Bonds
0
Tcm Name En
AI DI CHA
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)
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
2.81
Admet Ext Ppb
-4.23596
Drug Likeness
0.644
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.77079
Shadow Xyfrac
0.66568
Shadow Xzfrac
0.82437
Shadow Yzfrac
0.78787
Strain Energy
28.84
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
254.058
Molecular Sasa
411.108
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2464
Shadow Ylength
8.7091
Shadow Zlength
3.40014
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Admet Bbb Level
2
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
Molecular Savol
368.777
Molecule Weight
254.23
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.82465
Admet Solubility
-3.593
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
Herb Alias Names
481-74-3CHRYSOPHANIC ACID3-Methylchrysazin1,8-Dihydroxy-3-methylanthraquinone1,8-dihydroxy-3-methylanthracene-9,10-dioneTurkey rhubarbC.I. Natural Yellow 23NSC 371321,8-Dihydroxy-3-methyl-9,10-anthracenedione
Minimized Energy
-3.29
Molecular Weight
254.060
Molecular Volume
184.87
Molecular Weight
254.237
Molecule Formula
C15H10O4
Num Macro Chains
0
Molecular Formula
C15H10O4
Molecular Formula
C15H10O4
Molecular Formula
C15H10O4
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1333.0
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
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.753
Admet Ext Hepatotoxic
6.22904
Admet Unknown Alog P98
0
Molecular Surface Area
239.3
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
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.343
Admet Ext Ppb Applicability#Md
9.66277
Fda Maximum Daily Dose (Fdamdd)
0.807
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3482
Admet Ext Ppb Applicability#Mdpvalue
0.962154
Molecular Fractional Polar Surface Area
0.311
Admet Ext Hepatotoxic Applicability#Md
10.0778
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011355
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.075888
Quantitative Estimate Of Drug Likeness（Qed）
0.644