Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 13Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10794
- Core Entity Id
- 15161
- Source Entity Count
- 1
- Preferred Name
- Angelicone
- Name En
- Pubchem Id
- 616303
- Smiles Canonical
- COc1cc(OC)c2ccc(=O)oc2c1C(=O)C=C(C)C
- Molecular Formula
- C16H16O5
- Molecular Weight
- 288.2990
- Inchikey
- JEDBBFHVVHKMKS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H16O5/c1-9(2)7-11(17)15-13(20-4)8-12(19-3)10-5-6-14(18)21-16(10)15/h5-8H,1-4H3
- Isomeric Smiles
- CC(=CC(=O)C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C
- Cas Id
- Ob Score
- 30.9890
- Mol Logp
- 2.9591
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4910
- Polar Surface Area
- 61.8300
- Molecular Volume
- 228.7800
- Alogp
- 3.1530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Angelicone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Angelicone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Angelicone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Angelicone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
angelicone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
37719-98-5
Role
alias
Source
HERB_v2
Preferred
No
Name
37719-98-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
37719-98-5
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dimethoxy-8-(3-methyl-2-butenoyl)-2-oxo-2H-chromene
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dimethoxy-8-(3-methyl-2-butenoyl)-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dimethoxy-8-(3-methyl-1-oxobut-2-enyl)-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dimethoxy-8-(3-methylbut-2-enoyl)-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dimethoxy-8-(3-methylbut-2-enoyl)coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LDCYV
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1399436
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1399436
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1399436
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glabralactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Glabralactone
Role
alias
Source
TCMBank
Preferred
No
Name
Glabralactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2197A08
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2197A08
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2197A08
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS3357G04
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS3357G04
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3357G04
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10662
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10662
Role
alias
Source
itcmdb_public
Preferred
No
Name
JEDBBFHVVHKMKS-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
JEDBBFHVVHKMKS-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
JEDBBFHVVHKMKS-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574874
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000574874
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574874
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000156205
Role
alias
Source
TCMBank
Preferred
No
Name
angelicone
Role
alias
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
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
独活;北方当归;光滑当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU HUO;BEI FANG DANG GUI;GUANG HUA DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DoubIeteeth Pubescent AngeIica;Northern Angelica*;Glabrate Angelica*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
当归Angelica sinensis37719-98-55,7-Dimethoxy-8-(3-methyl-2-butenoyl)-2-oxo-2H-chromene5,7-Dimethoxy-8-(3-methyl-2-butenoyl)-2H-chromen-2-one5,7-dimethoxy-8-(3-methyl-1-oxobut-2-enyl)-2-chromenone5,7-dimethoxy-8-(3-methylbut-2-enoyl)-2H-chromen-2-one5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one5,7-dimethoxy-8-(3-methylbut-2-enoyl)coumarinAC1LDCYVCHEMBL1399436GlabralactoneHMS2197A08HMS3357G04HY-N10662JEDBBFHVVHKMKS-UHFFFAOYSA-NMLS000574874SMR00015620513.补虚药(60-62)tonifying and replenishing medicinal3.补血药 (6-7)blood-tonifying medicinal独活;北方当归;光滑当归DU HUO;BEI FANG DANG GUI;GUANG HUA DANG GUIDoubIeteeth Pubescent AngeIica;Northern Angelica*;Glabrate Angelica*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016093
Npass
NPC253616
Tcmid
1193
Tcmsp
MOL004780
Sym Map
SMIT06636SMIT14298
Pub Chem
616303
Tcmbank
TCMBANKIN049068TCMBANKIN051154
Etcm Ingredient
Angelicone
Itcmdb Generated
ITX-INGREDIENT-CA5559899B49ITX-INGREDIENT-213821C322AC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82088
Jx
2.62603
Jy
2.77533
Bic
0.78651
Cic
0.57142
Phi
4.4724
Sic
0.8699
Log D
3.153
Sc 0
21
Sc 1
22
Sc 2
31
Alog P
3.153
Chi 0
15.5685
Chi 1
9.97276
Chi 2
9.00247
In Ch I
InChI=1S/C16H16O5/c1-9(2)7-11(17)15-13(20-4)8-12(19-3)10-5-6-14(18)21-16(10)15/h5-8H,1-4H3
Mol Wt
288.299
Pmi X
196.994
Energy
23.67
Sc 3 C
8
Sc 3 P
41
Smiles
C1(=O)Oc(c(C(=O)\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(OC([H])([H])[H])c([H])c2OC([H])([H])[H])c2C([H])=C1[H]
Zagreb
106
37 Flag
37
Chi 3 C
1.64923
Chi 3 P
7.016
Chi V 0
12.3506
Chi V 1
6.35662
Chi V 2
4.73925
C Count
16
Kappa 1
17.3554
Kappa 2
7.513
Kappa 3
3.85484
Mol Log P
2.959100000000001
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
79.631
Chi 3 Ch
0
Dipole X
-0.03197
Dipole Y
3.12485
Dipole Z
-0.00025
Iac Mean
1.43621
In Ch Ikey
JEDBBFHVVHKMKS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
30.98930.9891739630.989174
Suppress
1
Tcm Name
当归
Admet Bbb
-0.151
Chi V 3 C
0.69926
Chi V 3 P
2.94046
Es Sum D O
23.905
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
5
Hbd Count
0
Iac Total
53.1401
Jurs Rasa
0.76905
Jurs Rncg
0.20043
Jurs Rncs
3.13547
Jurs Rpcg
0.2947
Jurs Rpcs
2.77598
Jurs Rpsa
0.23094
Jurs Sasa
467.627
Jurs Tasa
359.633
Jurs Tpsa
107.994
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
83.9194
Shadow Xz
33.8163
Shadow Yz
30.2115
Shadow Nu
3.55207
Tcm Name2
DU HUO;BEI FANG DANG GUI;GUANG HUA DANG GUI
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/angelicone.mol2
Reference
2, 6, 660, 1521
Chi V 3 Ch
0
Dipole Mag
3.12501
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
0
Es Sum Ss O
15.718
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.3115
Kappa 2 Am
6.13397
Kappa 3 Am
2.99832
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
1.605
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.701
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.321
Es Sum Dss C
0.016
Es Sum S Ch3
6.565
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-42.0573
Jurs Dpsa 3
47.5387
Jurs Fnsa 1
0.54496
Jurs Fnsa 2
-0.9476
Jurs Fnsa 3
-0.075
Jurs Fpsa 1
0.45503
Jurs Fpsa 2
0.4485
Jurs Fpsa 3
0.02666
Jurs Pnsa 1
254.842
Jurs Pnsa 2
-443.122
Jurs Pnsa 3
-35.0679
Jurs Ppsa 1
212.785
Jurs Ppsa 3
12.4708
Jurs Wnsa 1
119.171
Jurs Wnsa 2
-207.216
Jurs Wnsa 3
-16.3987
Jurs Wpsa 1
99.5037
Jurs Wpsa 3
5.83167
Num Pi Bonds
0
Tcm Name En
Angelica sinensis
Level1 Name
13.补虚药(60-62)
Level2 Name
3.补血药 (6-7)
Admet Psa 2 D
61.391
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
0
Es Count Ss O
3
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
0
Admet Alog P98
3.153
Admet Ext Ppb
-0.06504
Drug Likeness
0.491
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
3
Es Count S Ch3
4
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
16
Num Ring Bonds
11
Organic Count
21
Rad Of Gyration
2.80163
Shadow Xyfrac
0.63666
Shadow Xzfrac
0.82331
Shadow Yzfrac
0.81414
Strain Energy
22.78
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
288.1
Molecular Sasa
485.723
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0787
Shadow Ylength
10.9127
Shadow Zlength
3.40047
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
blood-tonifying medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(=CC(=O)C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C
Molecular Savol
429.396
Molecule Weight
288.32
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.87946
Admet Solubility
-4.243
Canonical Smiles
CC(=CC(=O)C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C
Herb Alias Names
37719-98-5GlabralactoneMLS0005748745,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-oneCHEMBL1399436JEDBBFHVVHKMKS-UHFFFAOYSA-NHMS2197A08HMS3357G04HY-N10662
Minimized Energy
0.89
Molecular Weight
288.100
Molecular Volume
228.78
Molecular Weight
288.295
Molecule Formula
C16H16O5
Num Macro Chains
0
Molecular Formula
C16H16O5
Molecular Formula
C16H16O5
Molecular Formula
C16H16O5
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6636.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
88.4219
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.637
Admet Ext Hepatotoxic
-2.38397
Admet Unknown Alog P98
0
Molecular Surface Area
308.35
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
61.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.182
Admet Ext Ppb Applicability#Md
9.69363
Fda Maximum Daily Dose (Fdamdd)
0.531
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.4769
Admet Ext Ppb Applicability#Mdpvalue
0.95846
Molecular Fractional Polar Surface Area
0.2
Admet Ext Hepatotoxic Applicability#Md
11.4849
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001025
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001185
Quantitative Estimate Of Drug Likeness（Qed）
0.491