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: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9858
- Core Entity Id
- 14126
- Source Entity Count
- 1
- Preferred Name
- Agrimonolide
- Name En
- Pubchem Id
- 15558543
- Smiles Canonical
- COC1=CC=C(C=C1)CCC2CC3=C(C(=CC(=C3)O)O)C(=O)O2
- Molecular Formula
- C18H18O5
- Molecular Weight
- 314.3370
- Inchikey
- TYFJTEPDESMEHE-HNNXBMFYSA-N
- Inchi
- InChI=1S/C18H18O5/c1-22-14-5-2-11(3-6-14)4-7-15-9-12-8-13(19)10-16(20)17(12)18(21)23-15/h2-3,5-6,8,10,15,19-20H,4,7,9H2,1H3/t15-/m0/s1
- Isomeric Smiles
- COC1=CC=C(C=C1)CC[C@H]2CC3=C(C(=CC(=C3)O)O)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 2.8207
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8490
- Polar Surface Area
- 75.9800
- Molecular Volume
- 247.3000
- Alogp
- 3.6490
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agrimonolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Agrimonolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agrimonolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agrimonolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
agrimonolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S)-6,8-DIHYDROXY-3-[2-(4-METHOXYPHENYL)ETHYL]-3,4-DIHYDRO-2-BENZOPYRAN-1-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
(3S)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroisochromen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroisochromen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroisochromen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-(2-(4-methoxyphenyl)ethyl)-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-(2-(4-methoxyphenyl)ethyl)-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-(2-(4-methoxyphenyl)ethyl)-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
1H-2-Benzopyran-1-one,3,4-dihydro-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-, (3S)-
Role
alias
Source
TCMBank
Preferred
No
Name
21499-24-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
21499-24-1
Role
alias
Source
HERB_v2
Preferred
No
Name
21499-24-1
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydro-6,8-dihydroxy-3-(2-(4-methoxyphenyl)ethyl)-1H-2-benzopyran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dihydro-6,8-dihydroxy-3-(2-(4-methoxyphenyl)ethyl)-1H-2-benzopyran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydro-6,8-dihydroxy-3-(2-(4-methoxyphenyl)ethyl)-1H-2-benzopyran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L4PAD
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6H2X
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040761325
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761325
Role
alias
Source
itcmdb_public
Preferred
No
Name
Agrimonolide
Role
alias
Source
TCMBank
Preferred
No
Name
BG01604539
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70944104
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70944104
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-17083
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-17083
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocoumarin, 3,4-dihydro-6,8-dihydroxy-3-(p-methoxyphenethyl)-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isocoumarin, 3,4-dihydro-6,8-dihydroxy-3-(p-methoxyphenethyl)-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000428
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000428
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000428
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-035-705-786
Role
alias
Source
TCMBank
Preferred
No
Name
W1306
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC6018237
Role
alias
Source
TCMBank
Preferred
No
Name
Gdmonolide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
gdmonolide
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(3S)-6,8-DIHYDROXY-3-[2-(4-METHOXYPHENYL)ETHYL]-3,4-DIHYDRO-2-BENZOPYRAN-1-ONE(3S)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroisochromen-1-one1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-(2-(4-methoxyphenyl)ethyl)-, (S)-1H-2-Benzopyran-1-one,3,4-dihydro-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-, (3S)-21499-24-13,4-Dihydro-6,8-dihydroxy-3-(2-(4-methoxyphenyl)ethyl)-1H-2-benzopyran-1-oneAC1L4PADAC1Q6H2XAKOS040761325BG01604539DTXSID70944104GLXC-17083Isocoumarin, 3,4-dihydro-6,8-dihydroxy-3-(p-methoxyphenethyl)-, (S)-MEGxp0_000428MolPort-035-705-786W1306ZINC6018237Gdmonolide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014903HBIN027406
Tcmid
760
Tcmsp
MOL006186
Sym Map
SMIT01256SMIT07843
Tcm Id
1945519456214567110
Pub Chem
15558543161362154827951
Tcmbank
TCMBANKIN043545TCMBANKIN011325
Etcm Ingredient
Agrimonolidegdmonolide
Itcmdb Generated
ITX-INGREDIENT-0AC0C06BBED7ITX-INGREDIENT-766DE591288F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82791
Jx
1.63655
Jy
1.70718
Bic
0.76558
Cic
0.69565
Phi
4.54179
Sic
0.84621
Log D
2.996
Sc 0
23
Sc 1
25
Sc 2
35
Type
Other ingredients
Alog P
3.649
Chi 0
16.397
Chi 1
11.0629
Chi 2
10.0784
In Ch I
InChI=1S/C18H18O5/c1-22-14-5-2-11(3-6-14)4-7-15-9-12-8-13(19)10-16(20)17(12)18(21)23-15/h2-3,5-6,8,10,15,19-20H,4,7,9H2,1H3/t15-/m0/s1
Mol Wt
314.337
Pmi X
92.1282
Energy
36.15
Sc 3 C
8
Sc 3 P
45
Smiles
COC1=CC=C(C=C1)CCC2CC3=C(C(=CC(=C3)O)O)C(=O)O2
Zagreb
120
37 Flag
37
Chi 3 C
1.65022
Chi 3 P
8.20577
Chi V 0
12.7819
Chi V 1
7.4532
Chi V 2
5.61721
C Count
18
Kappa 1
17.8112
Kappa 2
7.92
Kappa 3
4.34567
Mol Log P
2.820700000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
84.384
Chi 3 Ch
0
Dipole X
0.74878
Dipole Y
2.81335
Dipole Z
-0.15846
Iac Mean
1.41299
In Ch Ikey
TYFJTEPDESMEHE-HNNXBMFYSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-0.241
Chi V 3 C
0.64905
Chi V 3 P
4.02342
Es Sum D O
12.042
Es Sum T N
0
E Adj Equ
316.2
E Adj Mag
429.05
Hba Count
3
Hbd Count
2
Iac Total
57.9327
Jurs Rasa
0.66128
Jurs Rncg
0.18358
Jurs Rncs
9.59939
Jurs Rpcg
0.40699
Jurs Rpcs
3.14562
Jurs Rpsa
0.33871
Jurs Sasa
510.602
Jurs Tasa
337.654
Jurs Tpsa
172.948
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
89.0281
Shadow Xz
55.8215
Shadow Yz
25.0483
Shadow Nu
4.1619
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/18.驱虫药(9-9)/鹤草芽/3D/Agrimonolide.mol2
Chi V 3 Ch
0
Dipole Mag
2.9156
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
19.353
Es Sum Ss O
10.517
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.8309
Kappa 2 Am
6.59858
Kappa 3 Am
3.48454
Num Hdonors
2
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
10.415
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.425
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.539
Es Sum S Ch3
1.623
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-240.576
Jurs Dpsa 3
69.394
Jurs Fnsa 1
0.73558
Jurs Fnsa 2
-1.44567
Jurs Fnsa 3
-0.12061
Jurs Fpsa 1
0.26441
Jurs Fpsa 2
0.19223
Jurs Fpsa 3
0.0153
Jurs Pnsa 1
375.589
Jurs Pnsa 2
-738.16
Jurs Pnsa 3
-61.5811
Jurs Ppsa 1
135.013
Jurs Ppsa 3
7.8129
Jurs Wnsa 1
191.776
Jurs Wnsa 2
-376.906
Jurs Wnsa 3
-31.4434
Jurs Wpsa 1
68.938
Jurs Wpsa 3
3.98928
Num Pi Bonds
0
Admet Psa 2 D
76.791
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
1.925
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.266
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
3.649
Admet Ext Ppb
-0.52737
Drug Likeness
0.849
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
0
Es Count Dss C
1
Es Count S Ch3
1
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
18
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
4.14571
Shadow Xyfrac
0.61369
Shadow Xzfrac
0.74616
Shadow Yzfrac
0.71861
Strain Energy
36.55
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
314.115
Molecular Sasa
513.825
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.6452
Shadow Ylength
8.22139
Shadow Zlength
4.2397
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=C(C=C1)CC[C@H]2CC3=C(C(=CC(=C3)O)O)C(=O)O2
Molecular Savol
452.773
Molecule Weight
314.36
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.90693
Admet Solubility
-4.092
Canonical Smiles
COC1=CC=C(C=C1)CCC2CC3=C(C(=CC(=C3)O)O)C(=O)O2
Herb Alias Names
21499-24-1(3S)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroisochromen-1-one3,4-Dihydro-6,8-dihydroxy-3-(2-(4-methoxyphenyl)ethyl)-1H-2-benzopyran-1-one1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-(2-(4-methoxyphenyl)ethyl)-, (S)-MEGxp0_000428Isocoumarin, 3,4-dihydro-6,8-dihydroxy-3-(p-methoxyphenethyl)-, (S)-DTXSID70944104GLXC-17083AKOS040761325
Minimized Energy
-0.4
Molecular Weight
314.120
Molecular Volume
247.3
Molecular Weight
314.3 g/mol
Molecule Formula
C18H18O5
Num Macro Chains
0
Molecular Formula
C18H18O5
Molecular Formula
C18H18O5
Molecular Formula
C18H18O5
Num Rotatable Bonds
4
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
2
Num Rotatable Bonds
4
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.804
Admet Ext Hepatotoxic
-2.11276
Admet Unknown Alog P98
0
Molecular Surface Area
309.78
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
75.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.246
Admet Ext Ppb Applicability#Md
12.1788
Fda Maximum Daily Dose (Fdamdd)
0.955
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.7825
Admet Ext Ppb Applicability#Mdpvalue
0.062375
Molecular Fractional Polar Surface Area
0.245
Admet Ext Hepatotoxic Applicability#Md
12.1811
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
7.6e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.849