Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13888
- Core Entity Id
- 18605
- Source Entity Count
- 1
- Preferred Name
- Casticin
- Name En
- Pubchem Id
- 5315263
- Smiles Canonical
- COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O
- Molecular Formula
- C19H18O8
- Molecular Weight
- 374.3450
- Inchikey
- PJQLSMYMOKWUJG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O
- Cas Id
- 479-91-4
- Ob Score
- 27.3620
- Mol Logp
- 2.9056
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7020
- Polar Surface Area
- 103.6800
- Molecular Volume
- 282.9700
- Alogp
- 2.2910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Casticin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Casticin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Casticin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
casticin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
casticin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia annua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3',5-Dihydroxy-3,4',6,7-tetramethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3',5-Dihydroxy-3,4',6,7-tetramethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6,7,4'-Tetra-O-methyl-5,3'-dihydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6,7,4'-Tetra-O-methyl-5,3'-dihydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
479-91-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
479-91-4
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
753GT729OU
Role
alias
Source
itcmdb_public
Preferred
No
Name
753GT729OU
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69355
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69355
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetagetin 3,6,7,4'-tetramethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetagetin 3,6,7,4'-tetramethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-753GT729OU
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-753GT729OU
Role
alias
Source
HERB_v2
Preferred
No
Name
Vitexicarpin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vitexicarpin
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
单叶蔓荆子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAN YE MAN JING ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Simpleleaf Shrub Chastetree Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,6,7,4'-tetramethylquercetagetin
Role
alias
Source
TCMBank
Preferred
No
Name
479V914
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-benzopyran-4-one, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC-6085
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSSVS
Role
alias
Source
TCMBank
Preferred
No
Name
AK554014
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015896773
Role
alias
Source
TCMBank
Preferred
No
Name
AN-10374
Role
alias
Source
TCMBank
Preferred
No
Name
Agnus castus fruit dry extract, European Pharmacopoeia (EP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Agnus castus fruit standardised dry extract
Role
alias
Source
TCMBank
Preferred
No
Name
Agnus castus fruit standardised dry extract, European Pharmacopoeia (EP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL452767
Role
alias
Source
TCMBank
Preferred
No
Name
Casticin(Vitexicarpin)
Role
alias
Source
TCMBank
Preferred
No
Name
Casticin, United States Pharmacopeia (USP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Casticin, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Casticin, primary pharmaceutical reference standard
Role
alias
Source
TCMBank
Preferred
No
Name
Casticine
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80197326
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0688327
Role
alias
Source
TCMBank
Preferred
No
Name
I07-0245
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12113010
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-005-938-589
Role
alias
Source
TCMBank
Preferred
No
Name
N1318
Role
alias
Source
TCMBank
Preferred
No
Name
NP-001928
Role
alias
Source
TCMBank
Preferred
No
Name
PJQLSMYMOKWUJG-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100515
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL382354
Role
alias
Source
TCMBank
Preferred
No
Name
V1552
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC6018556
Role
alias
Source
TCMBank
Preferred
No
Name
vitxicarpin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
青蒿Artemisia annua3',5-Dihydroxy-3,4',6,7-tetramethoxyflavone3,6,7,4'-Tetra-O-methyl-5,3'-dihydroxyflavone479-91-45-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one753GT729OUCHEBI:69355Quercetagetin 3,6,7,4'-tetramethyl etherUNII-753GT729OUVitexicarpin2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal单叶蔓荆子DAN YE MAN JING ZISimpleleaf Shrub Chastetree Fruit3,6,7,4'-tetramethylquercetagetin479V9144H-1-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-benzopyran-4-one, 9CI5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-oneAC-6085AC1NSSVSAK554014AKOS015896773AN-10374Agnus castus fruit dry extract, European Pharmacopoeia (EP) Reference StandardAgnus castus fruit standardised dry extractAgnus castus fruit standardised dry extract, European Pharmacopoeia (EP) Reference StandardCHEMBL452767Casticin(Vitexicarpin)Casticin, United States Pharmacopeia (USP) Reference StandardCasticin, analytical standardCasticin, primary pharmaceutical reference standardCasticineDTXSID80197326FT-0688327I07-0245LMPK12113010MolPort-005-938-589N1318NP-001928PJQLSMYMOKWUJG-UHFFFAOYSA-NQ-100515SCHEMBL382354V1552ZINC6018556vitxicarpin
Cross References
Trusted external identifiers retained for this final record.
Cas
479-91-4
Hit
C1102
Herb
HBIN019899HBIN048094HBIN048144
Npass
NPC25495
Tcmid
25129322213300
Tcmsp
MOL005227
Sym Map
SMIT00227SMIT18780SMIT19547
Tcm Id
11734137585311735117361532115938161161718517186171871781817819178201782117822188551885618857188581885918936189372086320864208652086620867218202406424065240662406724068
Pub Chem
5315263
Tcmbank
TCMBANKIN027498TCMBANKIN013365TCMBANKIN061477
Etcm Ingredient
casticinVitexicarpin
Itcmdb Generated
ITX-INGREDIENT-0BC74814D64DITX-INGREDIENT-1E64A759043CITX-INGREDIENT-1F24679F4D4EITX-INGREDIENT-36A0A16A3B3B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68989
Jx
2.08015
Jy
2.22533
Bic
0.7083
Cic
1.06499
Phi
5.4912
Sic
0.77602
Log D
2.289
Sc 0
27
Sc 1
29
Sc 2
42
Type
Other ingredients
Alog P
2.291
Chi 0
19.7148
Chi 1
12.9595
Chi 2
11.2222
In Ch I
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
Mol Wt
374.3450000000001
Pmi X
209.153
Cas Id
479-91-4
Energy
47.56
Sc 3 C
11
Sc 3 P
61
Smiles
c1(OC([H])([H])[H])c([H])c(OC(c2c([H])c([H])c(OC([H])([H])[H])c(O[H])c2[H])=C(OC([H])([H])[H])C3=O)c3c(O[H])c1OC([H])([H])[H]
Zagreb
142
37 Flag
37
Chi 3 C
1.80662
Chi 3 P
10.4297
Chi V 0
15.1533
Chi V 1
7.82445
Chi V 2
5.514
C Count
19
Kappa 1
21.7027
Kappa 2
9.21201
Kappa 3
4.02472
Mol Log P
2.905600000000001
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
96.198
Chi 3 Ch
0
Dipole X
0.53515
Dipole Y
3.82618
Dipole Z
0.00024
Iac Mean
1.49698
In Ch Ikey
PJQLSMYMOKWUJG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
27.36227.36213618
Suppress
0
Tcm Name
青蒿
Admet Bbb
-1.085
Chi V 3 C
0.64718
Chi V 3 P
4.105
Es Sum D O
12.921
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
6
Hbd Count
2
Iac Total
67.3641
Jurs Rasa
0.6986
Jurs Rncg
0.12861
Jurs Rncs
6.1186
Jurs Rpcg
0.15485
Jurs Rpcs
1.08464
Jurs Rpsa
0.30139
Jurs Sasa
561.462
Jurs Tasa
392.239
Jurs Tpsa
169.224
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
104.987
Shadow Xz
49.1209
Shadow Yz
31.796
Shadow Nu
5.07091
Tcm Name2
DAN YE MAN JING ZI
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/casticin.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.86343
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
20.49
Es Sum Ss O
26.366
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.3349
Kappa 2 Am
7.66814
Kappa 3 Am
3.19675
Num Hdonors
2
Num Chains
8
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
5.944
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.28
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.642
Es Sum S Ch3
5.472
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
118.676
Jurs Dpsa 3
76.7167
Jurs Fnsa 1
0.39431
Jurs Fnsa 2
-1.09812
Jurs Fnsa 3
-0.10189
Jurs Fpsa 1
0.60568
Jurs Fpsa 2
0.87438
Jurs Fpsa 3
0.03474
Jurs Pnsa 1
221.393
Jurs Pnsa 2
-616.549
Jurs Pnsa 3
-57.2061
Jurs Ppsa 1
340.069
Jurs Ppsa 3
19.5106
Jurs Wnsa 1
124.304
Jurs Wnsa 2
-346.169
Jurs Wnsa 3
-32.1191
Jurs Wpsa 1
190.936
Jurs Wpsa 3
10.9545
Num Pi Bonds
0
Tcm Name En
Artemisia annua
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
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
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
8
Num H Donors
2
Admet Alog P98
2.291
Admet Ext Ppb
-1.70794
Drug Likeness
0.702
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
0
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
8
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
27
Rad Of Gyration
3.57835
Shadow Xyfrac
0.53388
Shadow Xzfrac
0.8378
Shadow Yzfrac
0.81992
Strain Energy
39.91
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
374.1
Molecular Sasa
566.267
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.2427
Shadow Ylength
11.4046
Shadow Zlength
3.40031
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O
Molecular Savol
500.024
Molecule Weight
374.37
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.19202
Admet Solubility
-3.552
Canonical Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O
Herb Alias Names
Vitexicarpin479-91-45-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-oneQuercetagetin 3,6,7,4'-tetramethyl ether3',5-Dihydroxy-3,4',6,7-tetramethoxyflavoneUNII-753GT729OU3,6,7,4'-Tetra-O-methyl-5,3'-dihydroxyflavoneCHEBI:69355753GT729OU
Minimized Energy
7.65
Molecular Weight
374.100
Molecular Volume
282.97
Molecular Weight
374.341
Molecule Formula
C19H18O8
Num Macro Chains
0
Molecular Formula
C19H18O8
Molecular Formula
C19H18O8
Molecular Formula
C19H18O8
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
144.647
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.896
Admet Ext Hepatotoxic
0.361388
Admet Unknown Alog P98
0
Molecular Surface Area
376.62
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
0.255
Admet Ext Ppb Applicability#Md
10.9275
Fda Maximum Daily Dose (Fdamdd)
0.054
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.324
Admet Ext Ppb Applicability#Mdpvalue
0.524658
Molecular Fractional Polar Surface Area
0.275
Admet Ext Hepatotoxic Applicability#Md
9.29107
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011911
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.317486
Quantitative Estimate Of Drug Likeness（Qed）
0.702