Relationship Network
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Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16181
- Core Entity Id
- 21155
- Source Entity Count
- 1
- Preferred Name
- Daphneticin
- Name En
- Pubchem Id
- 158341
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C2C(OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO
- Molecular Formula
- C20H18O8
- Molecular Weight
- 386.3560
- Inchikey
- QLFQDIADUIVNRF-CRAIPNDOSA-N
- Inchi
- InChI=1S/C20H18O8/c1-24-13-7-11(8-14(25-2)17(13)23)18-15(9-21)27-20-12(26-18)5-3-10-4-6-16(22)28-19(10)20/h3-8,15,18,21,23H,9H2,1-2H3/t15-,18-/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.3892
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6580
- Polar Surface Area
- 103.6800
- Molecular Volume
- 299.4300
- Alogp
- 2.5120
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Daphneticin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Daphneticin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Daphneticin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
daphneticin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2H-[1,4]dioxino[2,3-h]chromen-9(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2H-[1,4]dioxino[2,3-h]chromen-9(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
83327-22-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
83327-22-4
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Pyrano(2,3-f)-1,4-benzodioxin-9-one, 2,3-dihydro-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-, (2R,3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Pyrano(2,3-f)-1,4-benzodioxin-9-one, 2,3-dihydro-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-, (2R,3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L4JR8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L4JR8
Role
alias
Source
HERB_v2
Preferred
No
Name
C09924
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09924
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4320
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4320
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL584162
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL584162
Role
alias
Source
itcmdb_public
Preferred
No
Name
Iso-Daphnetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Iso-Daphnetin
Role
alias
Source
HERB_v2
Preferred
No
Name
凹叶瑞香;陜甘瑞香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AO YE RUI XIANG;SHAN GAN RUI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Retuseleaf Daphne;Tangut Daphne
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3R)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2H-[1,4]dioxino[2,3-h]chromen-9(3H)-one(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one83327-22-49H-Pyrano(2,3-f)-1,4-benzodioxin-9-one, 2,3-dihydro-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-, (2R,3R)-AC1L4JR8C09924CHEBI:4320CHEMBL584162Iso-Daphnetin凹叶瑞香;陜甘瑞香AO YE RUI XIANG;SHAN GAN RUI XIANGRetuseleaf Daphne;Tangut Daphne
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022675
Npass
NPC187398
Tcmid
4642
Pub Chem
158341
Tcmbank
TCMBANKIN010247TCMBANKIN055594
Etcm Ingredient
Daphneticin
Itcmdb Generated
ITX-INGREDIENT-7FF4EFF3BE59ITX-INGREDIENT-300DBD0E2C5B
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.03914
Jx
1.68284
Jy
1.79676
Bic
0.7642
Cic
0.7682
Phi
5.0872
Sic
0.8402
Log D
2.473
Sc 0
28
Sc 1
31
Sc 2
45
Alog P
2.512
Chi 0
19.8361
Chi 1
13.5496
Chi 2
12.0743
In Ch I
InChI=1S/C20H18O8/c1-24-13-7-11(8-14(25-2)17(13)23)18-15(9-21)27-20-12(26-18)5-3-10-4-6-16(22)28-19(10)20/h3-8,15,18,21,23H,9H2,1-2H3/t15-,18-/m1/s1
Mol Wt
386.3560000000002
Pmi X
198.094
Energy
52.35
Sc 3 C
11
Sc 3 P
64
Smiles
COC1=CC(=CC(=C1O)OC)C2C(OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO
Zagreb
152
Chi 3 C
1.88937
Chi 3 P
11.0061
Chi V 0
15.1698
Chi V 1
8.51292
Chi V 2
6.21696
Kappa 1
21.2404
Kappa 2
9.01333
Kappa 3
4.12597
Mol Log P
2.3892
Sc 3 Ch
0
Alog P Mr
97.446
Chi 3 Ch
0
Dipole X
7.2544
Dipole Y
6.59236
Dipole Z
0.79724
Iac Mean
1.49101
In Ch Ikey
QLFQDIADUIVNRF-CRAIPNDOSA-N
Is Chiral
0
Tcm Name
凹叶瑞香;陜甘瑞香
Admet Bbb
-1.017
Chi V 3 C
0.72667
Chi V 3 P
4.57954
Es Sum D O
11.615
Es Sum T N
0
E Adj Equ
431.052
E Adj Mag
584.267
Hba Count
6
Hbd Count
2
Iac Total
68.5866
Jurs Rasa
0.63198
Jurs Rncg
0.13955
Jurs Rncs
6.66917
Jurs Rpcg
0.20394
Jurs Rpcs
1.97033
Jurs Rpsa
0.36801
Jurs Sasa
563.704
Jurs Tasa
356.251
Jurs Tpsa
207.453
Num Atoms
28
Num Bonds
31
Num Rings
4
Shadow Xy
105.103
Shadow Xz
49.4896
Shadow Yz
30.3632
Shadow Nu
3.90136
Tcm Name2
AO YE RUI XIANG;SHAN GAN RUI XIANG
V Adj Equ
312.765
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/1907.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
9.83469
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
19.996
Es Sum Ss O
27.656
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.9113
Kappa 2 Am
7.53211
Kappa 3 Am
3.30759
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.614
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.374
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.944
Es Sum Dss C
-0.514
Es Sum S Ch3
2.84
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-81.6177
Jurs Dpsa 3
86.5654
Jurs Fnsa 1
0.57239
Jurs Fnsa 2
-1.61398
Jurs Fnsa 3
-0.12426
Jurs Fpsa 1
0.4276
Jurs Fpsa 2
0.60916
Jurs Fpsa 3
0.0293
Jurs Pnsa 1
322.661
Jurs Pnsa 2
-909.807
Jurs Pnsa 3
-70.0437
Jurs Ppsa 1
241.043
Jurs Ppsa 3
16.5217
Jurs Wnsa 1
181.885
Jurs Wnsa 2
-512.862
Jurs Wnsa 3
-39.4839
Jurs Wpsa 1
135.877
Jurs Wpsa 3
9.31336
Num Pi Bonds
0
Tcm Name En
Retuseleaf Daphne;Tangut Daphne
Admet Psa 2 D
103.582
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.359
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.504
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
2
Admet Alog P98
2.512
Admet Ext Ppb
-1.5255
Drug Likeness
0.658
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
2
Es Count Dss C
1
Es Count S Ch3
2
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
8
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
22
Organic Count
28
Rad Of Gyration
4.27469
Shadow Xyfrac
0.6829
Shadow Xzfrac
0.76488
Shadow Yzfrac
0.76967
Strain Energy
41.94
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
386.1
Molecular Sasa
572.627
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.888
Shadow Ylength
9.68692
Shadow Zlength
4.07241
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO
Molecular Savol
507.811
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.93466
Admet Solubility
-3.984
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C(OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO
Herb Alias Names
83327-22-4CHEBI:4320(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-oneC099249H-Pyrano(2,3-f)-1,4-benzodioxin-9-one, 2,3-dihydro-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-, (2R,3R)-(2R,3R)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2H-[1,4]dioxino[2,3-h]chromen-9(3H)-oneAC1L4JR8Iso-DaphnetinCHEMBL584162
Minimized Energy
10.41
Molecular Weight
386.100
Molecular Volume
299.43
Molecular Weight
386.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H18O8
Molecular Formula
C20H18O8
Molecular Formula
C20H18O8
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
144.647
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.1
Admet Ext Hepatotoxic
-3.02174
Admet Unknown Alog P98
0
Molecular Surface Area
363.58
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
8
Molecular Polar Surface Area
103.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.252
Admet Ext Ppb Applicability#Md
15.4067
Fda Maximum Daily Dose (Fdamdd)
0.219
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.4643
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.285
Admet Ext Hepatotoxic Applicability#Md
11.5659
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00088
Quantitative Estimate Of Drug Likeness（Qed）
0.658