Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 2Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15044
- Core Entity Id
- 19887
- Source Entity Count
- 1
- Preferred Name
- Columbianadin
- Name En
- Pubchem Id
- 6436246
- Smiles Canonical
- C/C=C(/C)C(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1
- Molecular Formula
- C19H20O5
- Molecular Weight
- 328.3640
- Inchikey
- JRIBPWOXWIRQOQ-GHAIFCDISA-N
- Inchi
- InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3
- Cas Id
- Ob Score
- Mol Logp
- 3.3845
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4910
- Polar Surface Area
- 61.8300
- Molecular Volume
- 262.3900
- Alogp
- 3.9550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Columbianadin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Columbianadin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Columbianadin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Columbianadin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
columbianadin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
独活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Angelica pubescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(S)-2-(2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl)propan-2-yl (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-(2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl)propan-2-yl (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-((8S)-2-oxo-8,9-dihydro-2H-furo(2,3-h)(1)benzopyran-8-yl)propan-2-yl (2Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 1-(8,9-dihydro-2-oxo-2H-furo(2,3-h)-1-benzopyran-8-yl)-1-methylethyl ester, (S-(Z))-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 1-(8,9-dihydro-2-oxo-2H-furo(2,3-h)-1-benzopyran-8-yl)-1-methylethyl ester, (S-(Z))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-yl (2Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
5058-13-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5058-13-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132624
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132624
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD07781426
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD07781426
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zosimin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zosimin
Role
alias
Source
HERB_v2
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
独活;蛇床子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU HUO;SHE CHUANG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Doubleteeth Pubescent Angelica;Common Cnidium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Z)-2-methylbut-2-enoic acid [1-[(8S)-2-keto-8,9-dihydrofuro[5,4-h]chromen-8-yl]-1-methyl-ethyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-2-methylbut-2-enoic acid [1-methyl-1-[(8S)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-8-yl]ethyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 1-(8,9-dihydro-2-oxo-2H-furo(2,3-h)-1-benzopyran-8-yl)-1-methylet- hyl ester, (S-(Z))-
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(8S)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS071122
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3351K09
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574825
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000156217
Role
alias
Source
TCMBank
Preferred
No
Name
[1-methyl-1-[(8S)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-8-yl]ethyl] (Z)-2-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
独活Angelica pubescens(S)-2-(2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl)propan-2-yl (Z)-2-methylbut-2-enoate2-((8S)-2-oxo-8,9-dihydro-2H-furo(2,3-h)(1)benzopyran-8-yl)propan-2-yl (2Z)-2-methylbut-2-enoate2-Butenoic acid, 2-methyl-, 1-(8,9-dihydro-2-oxo-2H-furo(2,3-h)-1-benzopyran-8-yl)-1-methylethyl ester, (S-(Z))-2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-yl (2Z)-2-methylbut-2-enoate2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate5058-13-9CHEBI:132624MFCD07781426Zosimin15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal独活;蛇床子DU HUO;SHE CHUANG ZIDoubleteeth Pubescent Angelica;Common Cnidium(Z)-2-methylbut-2-enoic acid [1-[(8S)-2-keto-8,9-dihydrofuro[5,4-h]chromen-8-yl]-1-methyl-ethyl] ester(Z)-2-methylbut-2-enoic acid [1-methyl-1-[(8S)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-8-yl]ethyl] ester2-Butenoic acid, 2-methyl-, 1-(8,9-dihydro-2-oxo-2H-furo(2,3-h)-1-benzopyran-8-yl)-1-methylet- hyl ester, (S-(Z))-2-[(8S)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoateAIDS071122HMS3351K09MLS000574825SMR000156217[1-methyl-1-[(8S)-2-oxo-8,9-dihydrofuro[5,4-h]chromen-8-yl]ethyl] (Z)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Cas
5058-13-9
Herb
HBIN021295HBIN049052
Npass
NPC55149
Tcmid
3935
Tcmsp
MOL002905
Sym Map
SMIT14735SMIT05066
Pub Chem
6436246
Tcmbank
TCMBANKIN010635TCMBANKIN051815TCMBANKIN059373
Etcm Ingredient
ColumbianadinZosimin
Itcmdb Generated
ITX-INGREDIENT-22305591F7CEITX-INGREDIENT-61BD5E078856ITX-INGREDIENT-E173727BA5C0ITX-INGREDIENT-1CFD2552A960
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88684
Jx
1.76868
Jy
1.86078
Bic
0.77052
Cic
0.69812
Phi
4.25448
Sic
0.84773
Log D
3.955
Sc 0
24
Sc 1
26
Sc 2
39
Type
Blood ingredients,Other ingredients
Alog P
3.955
Chi 0
17.4828
Chi 1
11.3137
Chi 2
11.0673
In Ch I
InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1
Mol Wt
328.364
Pmi X
127.008
Energy
120.3
Sc 3 C
12
Sc 3 P
51
Smiles
C(OC([C@]([H])(C([H])([H])c(c(OC1=O)c2C([H])=C1[H])c3c([H])c2[H])O3)(C([H])([H])[H])C([H])([H])[H])(=O)\C(\C([H])([H])[H])=C([H])/C([H])([H])[H]
Zagreb
130
37 Flag
37
Chi 3 C
2.56039
Chi 3 P
9.08653
Chi V 0
14.2125
Chi V 1
7.90244
Chi V 2
6.4903
C Count
19
Kappa 1
18.7811
Kappa 2
7.31886
Kappa 3
3.90772
Mol Log P
3.384500000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
90.244
Chi 3 Ch
0
Dipole X
-2.69545
Dipole Y
2.15089
Dipole Z
-0.60611
Iac Mean
1.39673
In Ch Ikey
JRIBPWOXWIRQOQ-GHAIFCDISA-N
Is Chiral
0
Suppress
0
Tcm Name
独活
Admet Bbb
0.097
Chi V 3 C
1.32762
Chi V 3 P
4.39448
Es Sum D O
23.602
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
5
Hbd Count
0
Iac Total
61.4562
Jurs Rasa
0.7721
Jurs Rncg
0.18949
Jurs Rncs
2.96439
Jurs Rpcg
0.28615
Jurs Rpcs
2.62629
Jurs Rpsa
0.22789
Jurs Sasa
527.405
Jurs Tasa
407.213
Jurs Tpsa
120.192
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
88.9862
Shadow Xz
54.2373
Shadow Yz
34.3566
Shadow Nu
2.78711
Tcm Name2
DU HUO;SHE CHUANG ZI
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/独活/structure/3D/columbianadin.mol2
Reference
2, 344, 1454, 1589, 1591, 1592, 1593, 5508
Chi V 3 Ch
0
Dipole Mag
3.5013
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
16.941
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7665
Kappa 2 Am
6.08999
Kappa 3 Am
3.13708
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.703
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.877
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.84
Es Sum Dss C
-0.207
Es Sum S Ch3
7.148
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-316.311
Jurs Dpsa 3
49.6326
Jurs Fnsa 1
0.79987
Jurs Fnsa 2
-1.43141
Jurs Fnsa 3
-0.08058
Jurs Fpsa 1
0.20012
Jurs Fpsa 2
0.20313
Jurs Fpsa 3
0.01352
Jurs Pnsa 1
421.858
Jurs Pnsa 2
-754.932
Jurs Pnsa 3
-42.4979
Jurs Ppsa 1
105.547
Jurs Ppsa 3
7.13475
Jurs Wnsa 1
222.49
Jurs Wnsa 2
-398.155
Jurs Wnsa 3
-22.4136
Jurs Wpsa 1
55.666
Jurs Wpsa 3
3.7629
Num Pi Bonds
0
Tcm Name En
Angelica pubescens
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
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
0.508
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.35
Es Sum Sss Nh
0
Es Sum Ssss C
-0.818
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.955
Admet Ext Ppb
1.45989
Drug Likeness
0.491
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
20
Num Ring Bonds
15
Organic Count
24
Rad Of Gyration
3.83691
Shadow Xyfrac
0.64387
Shadow Xzfrac
0.62728
Shadow Yzfrac
0.69285
Strain Energy
100.85
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
328.131
Molecular Sasa
519.916
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5236
Shadow Ylength
8.90284
Shadow Zlength
5.56977
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
1
Isomeric Smiles
C/C=C(/C)\C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3
Molecular Savol
457.29
Molecule Weight
328.39
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.32258
Admet Solubility
-5.243
Canonical Smiles
CC=C(C)C(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3
Herb Alias Names
5058-13-9ZosiminCHEBI:132624(S)-2-(2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl)propan-2-yl (Z)-2-methylbut-2-enoate2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-yl (2Z)-2-methylbut-2-enoate2-Butenoic acid, 2-methyl-, 1-(8,9-dihydro-2-oxo-2H-furo(2,3-h)-1-benzopyran-8-yl)-1-methylethyl ester, (S-(Z))-2-((8S)-2-oxo-8,9-dihydro-2H-furo(2,3-h)(1)benzopyran-8-yl)propan-2-yl (2Z)-2-methylbut-2-enoateMFCD07781426
Minimized Energy
19.45
Molecular Weight
328.130
Molecular Volume
262.39
Molecular Weight
328.359
Molecule Formula
C19H20O5
Num Macro Chains
0
Molecular Formula
C19H20O5
Molecular Formula
C19H20O5
Molecular Formula
C19H20O5
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
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
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.6
Admet Ext Hepatotoxic
-2.40438
Admet Unknown Alog P98
0
Molecular Surface Area
340.45
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
0.17
Admet Ext Ppb Applicability#Md
13.2258
Fda Maximum Daily Dose (Fdamdd)
0.751
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6238
Admet Ext Ppb Applicability#Mdpvalue
0.002517
Molecular Fractional Polar Surface Area
0.181
Admet Ext Hepatotoxic Applicability#Md
13.9481
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6.7e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.491