Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31919
- Core Entity Id
- 38669
- Source Entity Count
- 1
- Preferred Name
- Rhynchotechol
- Name En
- Pubchem Id
- 125585
- Smiles Canonical
- CC1=C(C2=C(C=C1)C(=O)C3=CC(=C(C(=C3C2=O)OC)OC)O)O
- Molecular Formula
- C17H14O6
- Molecular Weight
- 314.2930
- Inchikey
- ISZGKWAWCDXIJR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O6/c1-7-4-5-8-11(13(7)19)15(21)12-9(14(8)20)6-10(18)16(22-2)17(12)23-3/h4-6,18-19H,1-3H3
- Isomeric Smiles
- CC1=C(C2=C(C=C1)C(=O)C3=CC(=C(C(=C3C2=O)OC)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1988
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7530
- Polar Surface Area
- 93.0600
- Molecular Volume
- 234.6100
- Alogp
- 2.7770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rhynchotechol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rhynchotechol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rhynchotechol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
冒险柱苣苔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO XIAN ZHU JU TAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairy Rhynchotechum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,6-Dihydroxy-7,8-dimethoxy-2-methyl-9,10-anthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-Dihydroxy-7,8-dimethoxy-2-methyl-9,10-anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
133086-78-9
Role
alias
Source
HERB_v2
Preferred
No
Name
133086-78-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-dihydroxy-1,2-dimethoxy-7-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-dihydroxy-1,2-dimethoxy-7-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 3,8-dihydroxy-1,2-dimethoxy-7-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 3,8-dihydroxy-1,2-dimethoxy-7-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040753756
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040753756
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID7080435
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID7080435
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20157944
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20157944
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16226004
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16226004
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhynchotechol V
Role
preferred
Source
TCMBank
Preferred
Yes
Name
毛线柱苣苔
Role
TCM_name
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
冒险柱苣苔MAO XIAN ZHU JU TAIHairy Rhynchotechum1,6-Dihydroxy-7,8-dimethoxy-2-methyl-9,10-anthraquinone133086-78-93,8-dihydroxy-1,2-dimethoxy-7-methylanthracene-9,10-dione9,10-Anthracenedione, 3,8-dihydroxy-1,2-dimethoxy-7-methyl-AKOS040753756DTXCID7080435DTXSID20157944SCHEMBL16226004Rhynchotechol V毛线柱苣苔
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042300HBIN042301
Npass
NPC269320
Tcmid
1881331918
Pub Chem
125585
Tcmbank
TCMBANKIN036660TCMBANKIN032717TCMBANKIN059744
Etcm Ingredient
Rhynchotechol V
Itcmdb Generated
ITX-INGREDIENT-2B550C297A7BITX-INGREDIENT-27A5FC9135A4ITX-INGREDIENT-E265C9D5B8BA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53421
Jx
2.32456
Jy
2.43684
Bic
0.70062
Cic
0.98934
Phi
3.61613
Sic
0.78129
Log D
2.611
Sc 0
23
Sc 1
25
Sc 2
38
Alog P
2.777
Chi 0
16.8864
Chi 1
10.9171
Chi 2
9.97158
In Ch I
InChI=1S/C17H14O6/c1-7-4-5-8-11(13(7)19)15(21)12-9(14(8)20)6-10(18)16(22-2)17(12)23-3/h4-6,18-19H,1-3H3
Mol Wt
314.293
Pmi X
141.921
Energy
43.91
Sc 3 C
11
Sc 3 P
57
Smiles
CC1=C(C2=C(C=C1)C(=O)C3=CC(=C(C(=C3C2=O)OC)OC)O)Oc12c(c([H])c(O[H])c(OC([H])([H])[H])c1OC([H])([H])[H])C(=O)c3c(c(O[H])c(C([H])([H])[H])c([H])c3[H])C2=O
Zagreb
126
Chi 3 C
1.8153
Chi 3 P
9.37573
Chi V 0
12.7595
Chi V 1
6.81824
Chi V 2
5.19662
Kappa 1
17.8112
Kappa 2
6.71883
Kappa 3
2.70852
Mol Log P
2.19882
Sc 3 Ch
0
Alog P Mr
82.506
Chi 3 Ch
0
Dipole X
-2.66411
Dipole Y
0.27133
Dipole Z
-0.00038
Iac Mean
1.47162
In Ch Ikey
ISZGKWAWCDXIJR-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
冒险柱苣苔
Admet Bbb
-0.784
Chi V 3 C
0.73825
Chi V 3 P
3.94761
Es Sum D O
25.522
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
4
Hbd Count
2
Iac Total
54.4502
Jurs Rasa
0.69508
Jurs Rncg
0.16621
Jurs Rncs
5.30715
Jurs Rpcg
0.17626
Jurs Rpcs
1.31976
Jurs Rpsa
0.30491
Jurs Sasa
468.054
Jurs Tasa
325.336
Jurs Tpsa
142.719
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
87.6938
Shadow Xz
41.6525
Shadow Yz
25.8526
Shadow Nu
4.3235
Tcm Name2
MAO XIAN ZHU JU TAI
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2007_3d_all/18828.mol2
Reference
168
Chi V 3 Ch
0
Dipole Mag
2.67788
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
20.218
Es Sum Ss O
10.237
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5132
Kappa 2 Am
5.3613
Kappa 3 Am
2.04177
Num Hdonors
2
Num Chains
7
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
4.225
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.106
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.022
Es Sum S Ch3
4.257
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-99.4855
Jurs Dpsa 3
64.8955
Jurs Fnsa 1
0.60627
Jurs Fnsa 2
-1.31256
Jurs Fnsa 3
-0.11216
Jurs Fpsa 1
0.39372
Jurs Fpsa 2
0.4454
Jurs Fpsa 3
0.02649
Jurs Pnsa 1
283.77
Jurs Pnsa 2
-614.346
Jurs Pnsa 3
-52.4931
Jurs Ppsa 1
184.284
Jurs Ppsa 3
12.4024
Jurs Wnsa 1
132.82
Jurs Wnsa 2
-287.547
Jurs Wnsa 3
-24.5696
Jurs Wpsa 1
86.2552
Jurs Wpsa 3
5.80499
Num Pi Bonds
0
Tcm Name En
Hairy Rhynchotechum
Admet Psa 2 D
94.092
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
2
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
6
Num H Donors
2
Admet Alog P98
2.777
Admet Ext Ppb
-2.53183
Drug Likeness
0.753
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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
3
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
16
Organic Count
23
Rad Of Gyration
3.16826
Shadow Xyfrac
0.62837
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.80092
Strain Energy
36.65
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
314.079
Molecular Sasa
483.479
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7004
Shadow Ylength
9.49332
Shadow Zlength
3.40011
Admet Bbb Level
3
Isomeric Smiles
CC1=C(C2=C(C=C1)C(=O)C3=CC(=C(C(=C3C2=O)OC)OC)O)O
Molecular Savol
430.414
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.71942
Admet Solubility
-3.932
Canonical Smiles
CC1=C(C2=C(C=C1)C(=O)C3=CC(=C(C(=C3C2=O)OC)OC)O)O
Herb Alias Names
133086-78-93,8-dihydroxy-1,2-dimethoxy-7-methylanthracene-9,10-dione1,6-Dihydroxy-7,8-dimethoxy-2-methyl-9,10-anthraquinoneDTXSID201579449,10-Anthracenedione, 3,8-dihydroxy-1,2-dimethoxy-7-methyl-DTXCID7080435SCHEMBL16226004AKOS040753756
Minimized Energy
7.26
Molecular Weight
314.080
Molecular Volume
234.61
Molecular Weight
314.289
Num Macro Chains
0
Molecular Formula
C17H14O6
Molecular Formula
C17H14O6
Molecular Formula
C17H14O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
153.394
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.728
Admet Ext Hepatotoxic
3.10382
Admet Unknown Alog P98
0
Molecular Surface Area
309.99
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
6
Molecular Polar Surface Area
93.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.317
Admet Ext Ppb Applicability#Md
10.0161
Fda Maximum Daily Dose (Fdamdd)
0.838
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.2381
Admet Ext Ppb Applicability#Mdpvalue
0.900818
Molecular Fractional Polar Surface Area
0.3
Admet Ext Hepatotoxic Applicability#Md
9.99354
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.091294
Quantitative Estimate Of Drug Likeness（Qed）
0.753