Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Reference: 12Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11235
- Core Entity Id
- 15654
- Source Entity Count
- 1
- Preferred Name
- Archin
- Name En
- Pubchem Id
- 3220
- Smiles Canonical
- CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.2400
- Inchikey
- RHMXXJGYXNZAPX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8872
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5790
- Polar Surface Area
- 94.8300
- Molecular Volume
- 194.1300
- Alogp
- 2.5680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Archin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Archin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,8-trihydroxy-6-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,8-trihydroxy-6-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-1,6,8-trihydroxyanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-1,6,8-trihydroxyanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
518-82-1
Role
alias
Source
HERB_v2
Preferred
No
Name
518-82-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Emodol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Emodol
Role
alias
Source
HERB_v2
Preferred
No
Name
Frangula emodin
Role
alias
Source
HERB_v2
Preferred
No
Name
Frangula emodin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Frangulic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Frangulic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rheum emodin
Role
alias
Source
HERB_v2
Preferred
No
Name
Rheum emodin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schuttgelb
Role
alias
Source
HERB_v2
Preferred
No
Name
Schuttgelb
Role
alias
Source
itcmdb_public
Preferred
No
Name
emodin
Role
alias
Source
HERB_v2
Preferred
No
Name
emodin
Role
alias
Source
itcmdb_public
Preferred
No
Name
高良姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Alpinia officinarum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
虎扙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Polygonum cuspidatum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27);2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal;heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5);2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal;heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3,8-trihydroxy-6-methylanthracene-9,10-dione3-Methyl-1,6,8-trihydroxyanthraquinone518-82-1EmodolFrangula emodinFrangulic acidRheum emodinSchuttgelbemodin高良姜Alpinia officinarum17.温里药(11-13)interior-warming medicinal虎扙Polygonum cuspidatum4.利水渗湿药(27-27);2.清热药(64-64)dampness-resolving medicinal;heat-clearing medicinal3.利水退黄药(5-5);2.清热燥湿药(10-10)water-draining and anti-icteric medicinal;heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Hit
C0041
Herb
HBIN016606
Npass
NPC254847
Tcmid
39377
Pub Chem
3220
Tcmbank
TCMBANKIN054035TCMBANKIN057628
Itcmdb Generated
ITX-INGREDIENT-C4B1F8BE8042ITX-INGREDIENT-A02C908AD13F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.92192
Jx
2.33472
Jy
2.41555
Bic
0.59547
Cic
1.39999
Phi
2.58452
Sic
0.67607
Log D
1.56
Sc 0
20
Sc 1
22
Sc 2
34
Alog P
2.568
Chi 0
14.6019
Chi 1
9.39675
Chi 2
9.30836
In Ch I
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
Mol Wt
270.24
Pmi X
119.675
Energy
26.83
Sc 3 C
10
Sc 3 P
48
Smiles
c1(C([H])([H])[H])c([H])c(O[H])c(C(=O)c(c(O[H])c([H])c(O[H])c2[H])c2C3=O)c3c1[H]
Zagreb
112
37 Flag
37
Chi 3 C
1.92804
Chi 3 P
7.76521
Chi V 0
10.4675
Chi V 1
5.88847
Chi V 2
4.75231
C Count
15
Kappa 1
14.9174
Kappa 2
5.32525
Kappa 3
2.39062
Mol Log P
1.88722
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
71.274
Chi 3 Ch
0
Dipole X
2.80888
Dipole Y
1.24979
Dipole Z
-0.00051
Iac Mean
1.45914
In Ch Ikey
RHMXXJGYXNZAPX-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
高良姜
Admet Bbb
-0.896
Chi V 3 C
0.7417
Chi V 3 P
3.30755
Es Sum D O
24.74
Es Sum T N
0
E Adj Equ
283.399
E Adj Mag
413.947
Hba Count
2
Hbd Count
3
Iac Total
43.7744
Jurs Rasa
0.54372
Jurs Rncg
0.1959
Jurs Rncs
10.0754
Jurs Rpcg
0.23702
Jurs Rpcs
1.77466
Jurs Rpsa
0.45627
Jurs Sasa
410.006
Jurs Tasa
222.929
Jurs Tpsa
187.077
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
74.1046
Shadow Xz
36.5918
Shadow Yz
22.6933
Shadow Nu
3.84474
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/17.温里药(11-13)/高良姜/structure/emodin.mol2
Chi V 3 Ch
0
Dipole Mag
3.07437
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
29.131
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.6816
Kappa 2 Am
4.07602
Kappa 3 Am
1.72443
Num Hdonors
3
Num Chains
6
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
5.003
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.748
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.149
Es Sum S Ch3
1.687
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-294.073
Jurs Dpsa 3
73.7765
Jurs Fnsa 1
0.85862
Jurs Fnsa 2
-1.58135
Jurs Fnsa 3
-0.1661
Jurs Fpsa 1
0.14137
Jurs Fpsa 2
0.11886
Jurs Fpsa 3
0.01384
Jurs Pnsa 1
352.04
Jurs Pnsa 2
-648.361
Jurs Pnsa 3
-68.0983
Jurs Ppsa 1
57.9663
Jurs Ppsa 3
5.67822
Jurs Wnsa 1
144.338
Jurs Wnsa 2
-265.832
Jurs Wnsa 3
-27.9207
Jurs Wpsa 1
23.7665
Jurs Wpsa 3
2.3281
Num Pi Bonds
0
Tcm Name En
Alpinia officinarum
Level1 Name
17.温里药(11-13)
Level2 Name
3.利水退黄药(5-5);2.清热燥湿药(10-10)
Admet Psa 2 D
97.048
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
3
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
5
Num H Donors
3
Admet Alog P98
2.568
Admet Ext Ppb
-3.20123
Drug Likeness
0.579
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
2.82866
Shadow Xyfrac
0.66279
Shadow Xzfrac
0.82323
Shadow Yzfrac
0.78036
Strain Energy
30.21
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
420.743
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0727
Shadow Ylength
8.55272
Shadow Zlength
3.40014
Level1 Name En
interior-warming medicinal
Level2 Name En
water-draining and anti-icteric medicinal;heat-clearing and dampness-drying medicinal
Admet Bbb Level
3
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
Molecular Savol
377.91
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.48933
Admet Solubility
-3.312
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
Herb Alias Names
emodin518-82-1EmodolFrangula emodinSchuttgelb1,3,8-trihydroxy-6-methylanthracene-9,10-dioneRheum emodinFrangulic acid3-Methyl-1,6,8-trihydroxyanthraquinone
Minimized Energy
-3.38
Molecular Volume
194.13
Molecular Weight
270.237
Num Macro Chains
0
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Num Rotatable Bonds
0
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
0
Molecular Polar Sasa
176.834
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.258
Admet Ext Hepatotoxic
3.40519
Admet Unknown Alog P98
0
Molecular Surface Area
250.63
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
94.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.42
Admet Ext Ppb Applicability#Md
9.70247
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6178
Admet Ext Ppb Applicability#Mdpvalue
0.957352
Molecular Fractional Polar Surface Area
0.378
Admet Ext Hepatotoxic Applicability#Md
8.6191
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000743
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.648937