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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16621
- Core Entity Id
- 21643
- Source Entity Count
- 1
- Preferred Name
- Demethoxycapillarisin
- Name En
- Pubchem Id
- 5316511
- Smiles Canonical
- C1=CC(=CC=C1O)OC2=CC(=O)C3=C(C=C(C=C3O2)O)O
- Molecular Formula
- C15H10O6
- Molecular Weight
- 286.2390
- Inchikey
- UBSCDKPKWHYZNX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O6/c16-8-1-3-10(4-2-8)20-14-7-12(19)15-11(18)5-9(17)6-13(15)21-14/h1-7,16-18H
- Isomeric Smiles
- C1=CC(=CC=C1O)OC2=CC(=O)C3=C(C=C(C=C3O2)O)O
- Cas Id
- 61854-36-2
- Ob Score
- 52.3320
- Mol Logp
- 2.7021
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6690
- Polar Surface Area
- 96.2200
- Molecular Volume
- 199.9600
- Alogp
- 2.9030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Demethoxycapillarisin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Demethoxycapillarisin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Demethoxycapillarisin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,7-Dihydroxy-2-(4-hydroxyphenoxy)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenoxy)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenoxy)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenoxy)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Demethoxycapillarisin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Demethoxycapillarisin
Role
alias
Source
HERB_v2
Preferred
No
Name
61854-36-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
61854-36-2
Role
alias
Source
HERB_v2
Preferred
No
Name
C15H10O6
Role
alias
Source
HERB_v2
Preferred
No
Name
C15H10O6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81338
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81338
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60977421
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60977421
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3720
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3720
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4657895
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4657895
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-demethoxycapilarisin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
淫羊藿;茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Epimedium sagittatum; YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Epimedium Herb; CapiIIary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
6-demethoxycapillarisin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7-dihydroxy-2-(4-hydroxyphenoxy)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenoxy)chromone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,7-Dihydroxy-2-(4-hydroxyphenoxy)-4H-1-benzopyran-4-one5,7-dihydroxy-2-(4-hydroxyphenoxy)chromen-4-one6-Demethoxycapillarisin61854-36-2C15H10O6CHEBI:81338DTXSID60977421HY-N3720SCHEMBL46578956-demethoxycapilarisin淫羊藿;茵陈蒿Epimedium sagittatum; YIN CHEN HAOEpimedium Herb; CapiIIary Wormwood13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal5,7-dihydroxy-2-(4-hydroxyphenoxy)-4-chromenone5,7-dihydroxy-2-(4-hydroxyphenoxy)chromone
Cross References
Trusted external identifiers retained for this final record.
Cas
61854-36-2
Herb
HBIN023224HBIN012306
Tcmid
5042
Tcmsp
MOL008046
Sym Map
SMIT09380
Tcm Id
5056
Pub Chem
5316511
Tcmbank
TCMBANKIN052232TCMBANKIN058262
Etcm Ingredient
6-demethoxycapilarisin
Itcmdb Generated
ITX-INGREDIENT-3A932DD04E54ITX-INGREDIENT-E86C6106C89C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.49922
Jx
1.81773
Jy
1.92682
Bic
0.70631
Cic
0.89309
Phi
3.37925
Sic
0.79666
Log D
2.267
Sc 0
21
Sc 1
23
Sc 2
33
Type
Other ingredients
Alog P
2.903
Chi 0
14.9828
Chi 1
10.0249
Chi 2
9.5676
In Ch I
InChI=1S/C15H10O6/c16-8-1-3-10(4-2-8)20-14-7-12(19)15-11(18)5-9(17)6-13(15)21-14/h1-7,16-18H
Mol Wt
286.239
Pmi X
85.9451
Cas Id
61854-36-2
Energy
36.94
Sc 3 C
8
Sc 3 P
42
Smiles
c1(O[H])c([H])c(OC(Oc2c([H])c([H])c(O[H])c([H])c2[H])=C([H])C3=O)c3c(O[H])c1[H]
Zagreb
112
37 Flag
37
Chi 3 C
1.73478
Chi 3 P
7.48102
Chi V 0
10.6078
Chi V 1
5.99485
Chi V 2
4.36368
C Count
15
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.67346
Mol Log P
2.702100000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
72.069
Chi 3 Ch
0
Dipole X
2.14284
Dipole Y
0.34235
Dipole Z
0.00066
Iac Mean
1.49186
In Ch Ikey
UBSCDKPKWHYZNX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
52.33252.33232141
Suppress
0
Tcm Name
淫羊藿;茵陈蒿
Admet Bbb
-0.801
Chi V 3 C
0.51012
Chi V 3 P
2.82717
Es Sum D O
11.954
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
3
Iac Total
46.2477
Jurs Rasa
0.5241
Jurs Rncg
0.17511
Jurs Rncs
9.1565
Jurs Rpcg
0.20972
Jurs Rpcs
1.97548
Jurs Rpsa
0.47589
Jurs Sasa
452.998
Jurs Tasa
237.42
Jurs Tpsa
215.578
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.5335
Shadow Xz
43.6774
Shadow Yz
19.6373
Shadow Nu
4.57184
Tcm Name2
Epimedium sagittatum; YIN CHEN HAO
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium sagittatum/structure/6-demethoxycapilarisin.mol2
Chi V 3 Ch
0
Dipole Mag
2.17002
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
28.262
Es Sum Ss O
10.694
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6247
Kappa 2 Am
5.20849
Kappa 3 Am
2.74971
Num Hdonors
3
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
1
Es Count T N
0
Es Sum Aa Ch
8.108
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.184
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.089
Es Sum Dss C
-0.592
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
-309.049
Jurs Dpsa 3
83.1536
Jurs Fnsa 1
0.84111
Jurs Fnsa 2
-1.73355
Jurs Fnsa 3
-0.16736
Jurs Fpsa 1
0.15888
Jurs Fpsa 2
0.14912
Jurs Fpsa 3
0.0162
Jurs Pnsa 1
381.024
Jurs Pnsa 2
-785.295
Jurs Pnsa 3
-75.8117
Jurs Ppsa 1
71.9748
Jurs Ppsa 3
7.34196
Jurs Wnsa 1
172.603
Jurs Wnsa 2
-355.737
Jurs Wnsa 3
-34.3426
Jurs Wpsa 1
32.6045
Jurs Wpsa 3
3.32589
Num Pi Bonds
0
Tcm Name En
Epimedium Herb; CapiIIary Wormwood
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
97.607
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
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
3
Admet Alog P98
2.903
Admet Ext Ppb
-3.4917
Drug Likeness
0.669
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
1
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
6
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.63831
Shadow Xyfrac
0.6778
Shadow Xzfrac
0.82621
Shadow Yzfrac
0.77485
Strain Energy
32.37
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
286.048
Molecular Sasa
450.101
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5464
Shadow Ylength
7.45288
Shadow Zlength
3.40045
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=CC=C1O)OC2=CC(=O)C3=C(C=C(C=C3O2)O)O
Molecular Savol
403.668
Molecule Weight
286.25
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
0.009682
Admet Solubility
-3.581
Canonical Smiles
C1=CC(=CC=C1O)OC2=CC(=O)C3=C(C=C(C=C3O2)O)O
Herb Alias Names
61854-36-26-Demethoxycapillarisin5,7-dihydroxy-2-(4-hydroxyphenoxy)chromen-4-oneC15H10O65,7-Dihydroxy-2-(4-hydroxyphenoxy)-4H-1-benzopyran-4-one6-DemethoxycapillarisinSCHEMBL4657895CHEBI:81338DTXSID60977421HY-N3720
Minimized Energy
4.57
Molecular Weight
286.050
Molecular Volume
199.96
Molecular Weight
286.236
Num Macro Chains
0
Molecular Formula
C15H10O6
Molecular Formula
C15H10O6
Molecular Formula
C15H10O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.164
Admet Ext Hepatotoxic
1.37018
Admet Unknown Alog P98
0
Molecular Surface Area
257.82
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
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.36
Admet Ext Ppb Applicability#Md
10.8581
Fda Maximum Daily Dose (Fdamdd)
0.925
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.09063
Admet Ext Ppb Applicability#Mdpvalue
0.560896
Molecular Fractional Polar Surface Area
0.373
Admet Ext Hepatotoxic Applicability#Md
9.45333
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.357994
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.249432
Quantitative Estimate Of Drug Likeness（Qed）
0.669