Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Reference: 2Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23139
- Core Entity Id
- 28908
- Source Entity Count
- 1
- Preferred Name
- Jaceosidin
- Name En
- Pubchem Id
- 5379096
- Smiles Canonical
- COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)ccc1O
- Molecular Formula
- C17H14O7
- Molecular Weight
- 330.2920
- Inchikey
- GLAAQZFBFGEBPS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
- Cas Id
- 18085-97-7
- Ob Score
- 2.1410
- Mol Logp
- 2.5940
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6770
- Polar Surface Area
- 105.4500
- Molecular Volume
- 244.5500
- Alogp
- 2.3770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jaceosidin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Jaceosidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jaceosidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Jaceosidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
jaceosidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
jaceosidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
艾叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AI YE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
18085-97-7
Role
alias
Source
HERB_v2
Preferred
No
Name
18085-97-7
Role
alias
Source
TCMBank
Preferred
No
Name
18085-97-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5,7-Trihydroxy-3',6-dimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5,7-Trihydroxy-3',6-dimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5,7-trihydroxy-3',6-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5, 7,4'-trihydroxy-6,3'-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5U4Y68G678
Role
alias
Source
itcmdb_public
Preferred
No
Name
5U4Y68G678
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66103
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66103
Role
alias
Source
itcmdb_public
Preferred
No
Name
JACEOSIDINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
JACEOSIDINE
Role
alias
Source
HERB_v2
Preferred
No
Name
JASEOCIDIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
JASEOCIDIN
Role
alias
Source
HERB_v2
Preferred
No
Name
jaceosidin
Role
alias
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.温经止血药(3-3)
Role
level2_name
Source
TCMBank
Preferred
No
Name
meridian-warming hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
艾叶AI YE18085-97-74',5,7-Trihydroxy-3',6-dimethoxyflavone4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-5, 7,4'-trihydroxy-6,3'-dimethoxyflavone5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-chromen-4-one5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-chromone5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-chromenone5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one5U4Y68G678CHEBI:66103JACEOSIDINEJASEOCIDIN7.止血药(25-26)hemostatic medicinal4.温经止血药(3-3)meridian-warming hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
18085-97-7
Hit
C0161
Herb
HBIN031409
Npass
NPC83508
Tcmid
23087
Tcmsp
MOL009297
Sym Map
SMIT10449
Tcm Id
107621199311994119951679517332212103307
Pub Chem
5379096
Tcmbank
TCMBANKIN050312
Etcm Ingredient
jaceosidin
Itcmdb Generated
ITX-INGREDIENT-A2277402BD0D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88684
Jx
1.99224
Jy
2.11026
Bic
0.764
Cic
0.69812
Phi
4.28841
Sic
0.84773
Log D
1.32
Sc 0
24
Sc 1
26
Sc 2
38
Type
Blood ingredients,Other ingredients
Alog P
2.377
Chi 0
17.4304
Chi 1
11.4559
Chi 2
10.4092
In Ch I
InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3
Mol Wt
330.292
Pmi X
121.517
Cas Id
18085-97-7
Energy
35.8
Sc 3 C
10
Sc 3 P
53
Smiles
C1(c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])=C([H])C(=O)c3c(O1)c([H])c(O[H])c(OC([H])([H])[H])c3O[H]
Zagreb
128
37 Flag
37
Chi 3 C
1.81341
Chi 3 P
9.23481
Chi V 0
12.8614
Chi V 1
6.90067
Chi V 2
5.01221
C Count
17
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.61836
Mol Log P
2.594000000000001
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
85.055
Chi 3 Ch
0
Dipole X
-0.81531
Dipole Y
3.05719
Dipole Z
-0.00049
Iac Mean
1.49947
In Ch Ikey
GLAAQZFBFGEBPS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
2.1412.1410112.1410115
Suppress
0
Tcm Name
艾叶
Admet Bbb
-1.105
Chi V 3 C
0.61756
Chi V 3 P
3.59559
Es Sum D O
12.356
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
4
Hbd Count
3
Iac Total
56.9799
Jurs Rasa
0.6042
Jurs Rncg
0.14564
Jurs Rncs
6.83505
Jurs Rpcg
0.1679
Jurs Rpcs
1.17606
Jurs Rpsa
0.39579
Jurs Sasa
504.071
Jurs Tasa
304.565
Jurs Tpsa
199.506
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
91.1468
Shadow Xz
44.6796
Shadow Yz
23.2068
Shadow Nu
4.65291
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/7.止血药(25-26)/4.温经止血药(3-3)/艾叶/structure/jaceosidin.mol2
Chi V 3 Ch
0
Dipole Mag
3.16403
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
29.594
Es Sum Ss O
15.515
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4672
Kappa 2 Am
6.25013
Kappa 3 Am
2.79401
Num Hdonors
3
Num Chains
7
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
5.644
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.492
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.198
Es Sum Dss C
-0.316
Es Sum S Ch3
2.663
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-28.7471
Jurs Dpsa 3
83.215
Jurs Fnsa 1
0.52851
Jurs Fnsa 2
-1.29982
Jurs Fnsa 3
-0.13961
Jurs Fpsa 1
0.47148
Jurs Fpsa 2
0.54304
Jurs Fpsa 3
0.02548
Jurs Pnsa 1
266.409
Jurs Pnsa 2
-655.2
Jurs Pnsa 3
-70.3705
Jurs Ppsa 1
237.662
Jurs Ppsa 3
12.8445
Jurs Wnsa 1
134.289
Jurs Wnsa 2
-330.267
Jurs Wnsa 3
-35.4717
Jurs Wpsa 1
119.798
Jurs Wpsa 3
6.47453
Num Pi Bonds
0
Tcm Name En
AI YE
Level1 Name
7.止血药(25-26)
Level2 Name
4.温经止血药(3-3)
Admet Psa 2 D
106.537
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
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
7
Num H Donors
3
Admet Alog P98
2.377
Admet Ext Ppb
1.26418
Drug Likeness
0.677
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
1
Es Count Dss C
2
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
7
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.24468
Shadow Xyfrac
0.6718
Shadow Xzfrac
0.83055
Shadow Yzfrac
0.79586
Strain Energy
33.55
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
330.074
Molecular Sasa
505.783
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8209
Shadow Ylength
8.57566
Shadow Zlength
3.40022
Level1 Name En
hemostatic medicinal
Level2 Name En
meridian-warming hemostatic medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
Molecular Savol
450.399
Molecule Weight
330.31
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.617334
Admet Solubility
-3.404
Canonical Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
Herb Alias Names
18085-97-75,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one4',5,7-Trihydroxy-3',6-dimethoxyflavoneJACEOSIDINEJASEOCIDINCHEBI:661034H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-5U4Y68G6785,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one
Minimized Energy
2.25
Molecular Weight
330.070
Molecular Volume
244.55
Molecular Weight
330.289
Molecule Formula
C17H14O7
Num Macro Chains
0
Molecular Formula
C17H14O7
Molecular Formula
C17H14O7
Molecular Formula
C17H14O7
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
168.087
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.373
Admet Ext Hepatotoxic
-1.0492
Admet Unknown Alog P98
0
Molecular Surface Area
317.22
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
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
105.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.332
Admet Ext Ppb Applicability#Md
11.2943
Fda Maximum Daily Dose (Fdamdd)
0.342
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4254
Admet Ext Ppb Applicability#Mdpvalue
0.338748
Molecular Fractional Polar Surface Area
0.332
Admet Ext Hepatotoxic Applicability#Md
9.43829
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009742
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.255369
Quantitative Estimate Of Drug Likeness（Qed）
0.677