Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 11Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15570
- Core Entity Id
- 20475
- Source Entity Count
- 1
- Preferred Name
- Cupressuflavone
- Name En
- Pubchem Id
- 5281609
- Smiles Canonical
- C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O
- Molecular Formula
- C30H18O10
- Molecular Weight
- 538.4640
- Inchikey
- LADPNODMUXOPRG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36H
- Isomeric Smiles
- C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O
- Cas Id
- 3952-18-9
- Ob Score
- 18.8290
- Mol Logp
- 5.1340
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.1770
- Polar Surface Area
- 173.9800
- Molecular Volume
- 371.8100
- Alogp
- 4.5090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cupressuflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cupressuflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cupressuflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cupressuflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cupressuflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3952-18-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3952-18-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3952-18-9
Role
alias
Source
TCMBank
Preferred
No
Name
8,8''-Biapigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,8''-Biapigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
8,8''-Biapigenin
Role
alias
Source
TCMBank
Preferred
No
Name
8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-8-chromenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
C10034
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3960
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3960
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1208973
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1208973
Role
alias
Source
itcmdb_public
Preferred
No
Name
CUPRESSUFLAVONE TRIHYDRATE
Role
alias
Source
HERB_v2
Preferred
No
Name
CUPRESSUFLAVONE TRIHYDRATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cupressiflavone
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80415153
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80415153
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002472961
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002472961
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR001397068
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR001397068
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST5331567
Role
alias
Source
TCMBank
Preferred
No
Name
cupressuflavone
Role
alias
Source
TCMBank
Preferred
No
Name
中华卷柏;兖州卷柏;西方刺柏;平铺圆柏;帕氏贝壳杉;帽子卷柏;满生卷柏;绿干柏;卷柏;江南卷柏;汉生卷柏;电钻卷柏;大叶南洋杉;翠云草;侧柏叶;峨嵋卷柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHONG HUA JUAN BAI;YAN ZHOU JUAN BAI;XI FANG CI BAI;PING PU YUAN BAI;PA SHI BEI KE SHAN;MAO ZHI JUAN BAI;MAN SHENG JUAN BAI;MAN SHENG JUAN BAI;JUAN BAI;JUAN BAI;HAN SHENG JUAN BAI;DIAN ZHUANG JUAN BAI;DA YE NAN YANG SHAN;CUI YUN CAO;CUI YUN CAO;E MEI JUAN BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Spikemoss;Involute Spikemoss;Western Juniper;Creeping Juniper;Palmerston Pitch Tree*;Braun’s Spikemoss;David’s Spikemoss;Arizona Cypress;Tamariskoid Spikemoss;Moellendorff Spikemoss;Staunton’s Spikemoss;Cushion-shaped Spikemoss;Bunya Bunya;Hooked Spikemoss;Chinese Arborvitae Leaf;Emei Spikemoss*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3952-18-98,8''-Biapigenin8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromone8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-8-chromenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-chromenone8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneC10034CHEBI:3960CHEMBL1208973CUPRESSUFLAVONE TRIHYDRATECupressiflavoneDTXSID80415153MLS002472961SMR001397068ST5331567中华卷柏;兖州卷柏;西方刺柏;平铺圆柏;帕氏贝壳杉;帽子卷柏;满生卷柏;绿干柏;卷柏;江南卷柏;汉生卷柏;电钻卷柏;大叶南洋杉;翠云草;侧柏叶;峨嵋卷柏ZHONG HUA JUAN BAI;YAN ZHOU JUAN BAI;XI FANG CI BAI;PING PU YUAN BAI;PA SHI BEI KE SHAN;MAO ZHI JUAN BAI;MAN SHENG JUAN BAI;MAN SHENG JUAN BAI;JUAN BAI;JUAN BAI;HAN SHENG JUAN BAI;DIAN ZHUANG JUAN BAI;DA YE NAN YANG SHAN;CUI YUN CAO;CUI YUN CAO;E MEI JUAN BAIChinese Spikemoss;Involute Spikemoss;Western Juniper;Creeping Juniper;Palmerston Pitch Tree*;Braun’s Spikemoss;David’s Spikemoss;Arizona Cypress;Tamariskoid Spikemoss;Moellendorff Spikemoss;Staunton’s Spikemoss;Cushion-shaped Spikemoss;Bunya Bunya;Hooked Spikemoss;Chinese Arborvitae Leaf;Emei Spikemoss*
Cross References
Trusted external identifiers retained for this final record.
Cas
3952-18-9
Herb
HBIN021925HBIN021924
Npass
NPC222713
Tcmid
4375
Tcmsp
MOL002019
Sym Map
SMIT04337SMIT14826
Tcm Id
1984222259
Pub Chem
5281609
Tcmbank
TCMBANKIN013455TCMBANKIN054435TCMBANKIN058224
Etcm Ingredient
Cupressuflavone
Itcmdb Generated
ITX-INGREDIENT-0B6FD04E4AE8ITX-INGREDIENT-DF5B255F62FE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.48418
Jx
1.52098
Jy
1.5882
Bic
0.58747
Cic
1.83774
Phi
6.11435
Sic
0.65468
Log D
1.975
Sc 0
40
Sc 1
45
Sc 2
68
Type
Other ingredients
Alog P
4.509
Chi 0
28.2918
Chi 1
19.1171
Chi 2
18.4751
In Ch I
InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36H
Mol Wt
538.4640000000004
Pmi X
543.884
Cas Id
3952-18-9
Energy
102.3
Sc 3 C
18
Sc 3 P
96
Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O
Zagreb
226
Chi 3 C
3.37484
Chi 3 P
15.8048
Chi V 0
20.2445
Chi V 1
11.7685
Chi V 2
9.03143
Kappa 1
30.0444
Kappa 2
12.1791
Kappa 3
5.7973
Mol Log P
5.134000000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
143.335
Chi 3 Ch
0
Dipole X
0.00019
Dipole Y
0.00022
Dipole Z
-0.00078
Iac Mean
1.45307
In Ch Ikey
LADPNODMUXOPRG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
18.82918.8291189918.829119
Suppress
0
Tcm Name
中华卷柏;兖州卷柏;西方刺柏;平铺圆柏;帕氏贝壳杉;帽子卷柏;满生卷柏;绿干柏;卷柏;江南卷柏;汉生卷柏;电钻卷柏;大叶南洋杉;翠云草;侧柏叶;峨嵋卷柏
Chi V 3 C
1.1617
Chi V 3 P
6.47454
Es Sum D O
26.262
Es Sum T N
0
E Adj Equ
719.354
E Adj Mag
963.895
Hba Count
4
Hbd Count
6
Iac Total
84.2783
Jurs Rasa
0.59246
Jurs Rncg
0.09805
Jurs Rncs
5.04278
Jurs Rpcg
0.12197
Jurs Rpcs
0.88382
Jurs Rpsa
0.40753
Jurs Sasa
689.358
Jurs Tasa
408.421
Jurs Tpsa
280.937
Num Atoms
40
Num Bonds
45
Num Rings
6
Shadow Xy
145.479
Shadow Xz
57.2159
Shadow Yz
36.1968
Shadow Nu
5.85938
Tcm Name2
ZHONG HUA JUAN BAI;YAN ZHOU JUAN BAI;XI FANG CI BAI;PING PU YUAN BAI;PA SHI BEI KE SHAN;MAO ZHI JUAN BAI;MAN SHENG JUAN BAI;MAN SHENG JUAN BAI;JUAN BAI;JUAN BAI;HAN SHENG JUAN BAI;DIAN ZHUANG JUAN BAI;DA YE NAN YANG SHAN;CUI YUN CAO;CUI YUN CAO;E MEI JUAN BAI
V Adj Equ
499.801
V Adj Mag
584.267
Mol2 Path
/TCM_database/2003_3d_all/1767.mol2
Reference
6, 658, 4234, 5508
Chi V 3 Ch
0
Dipole Mag
0.00082
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
62.335
Es Sum Ss O
11.97
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
25.647
Kappa 2 Am
9.53617
Kappa 3 Am
4.32063
Num Hdonors
6
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
6
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
13.201
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.664
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.236
Es Sum Dss C
-1.344
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-373.925
Jurs Dpsa 3
114.717
Jurs Fnsa 1
0.77121
Jurs Fnsa 2
-2.83883
Jurs Fnsa 3
-0.14994
Jurs Fpsa 1
0.22878
Jurs Fpsa 2
0.36258
Jurs Fpsa 3
0.01647
Jurs Pnsa 1
531.641
Jurs Pnsa 2
-1956.97
Jurs Pnsa 3
-103.361
Jurs Ppsa 1
157.717
Jurs Ppsa 3
11.3568
Jurs Wnsa 1
366.491
Jurs Wnsa 2
-1349.05
Jurs Wnsa 3
-71.2525
Jurs Wpsa 1
108.723
Jurs Wpsa 3
7.82888
Num Pi Bonds
0
Tcm Name En
Chinese Spikemoss;Involute Spikemoss;Western Juniper;Creeping Juniper;Palmerston Pitch Tree*;Braun’s Spikemoss;David’s Spikemoss;Arizona Cypress;Tamariskoid Spikemoss;Moellendorff Spikemoss;Staunton’s Spikemoss;Cushion-shaped Spikemoss;Bunya Bunya;Hooked Spikemoss;Chinese Arborvitae Leaf;Emei Spikemoss*
Admet Psa 2 D
177.354
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
6
Es Count Ss O
2
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
10
Num H Donors
6
Admet Alog P98
4.509
Admet Ext Ppb
-2.45768
Drug Likeness
0.177
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
14
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
Es Count S Ch3
0
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
10
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
34
Organic Count
40
Rad Of Gyration
4.49022
Shadow Xyfrac
0.56121
Shadow Xzfrac
0.84444
Shadow Yzfrac
0.81818
Strain Energy
77.96
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
538.09
Molecular Sasa
717.79
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.925
Shadow Ylength
13.0099
Shadow Zlength
3.40053
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O
Molecular Savol
647.303
Molecule Weight
538.48
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
0.026667
Admet Solubility
-6.573
Canonical Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O
Herb Alias Names
3952-18-98,8''-BiapigeninCUPRESSUFLAVONE TRIHYDRATECHEBI:39608-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneMLS002472961CHEMBL1208973DTXSID80415153SMR001397068
Minimized Energy
24.34
Molecular Weight
538.090
Molecular Volume
371.81
Molecular Weight
538.46
Molecule Formula
C30H18O10
Num Macro Chains
0
Molecular Formula
C30H18O10
Molecular Formula
C30H18O10
Molecular Formula
C30H18O10
Num Rotatable Bonds
3
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
40
Num Explicit Bonds
45
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
3
Molecular Polar Sasa
295.4
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-4.306
Admet Ext Hepatotoxic
3.06676
Admet Unknown Alog P98
0
Molecular Surface Area
474.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
173.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.411
Admet Ext Ppb Applicability#Md
13.7514
Fda Maximum Daily Dose (Fdamdd)
0.344
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.46935
Admet Ext Ppb Applicability#Mdpvalue
0.000312
Molecular Fractional Polar Surface Area
0.366
Admet Ext Hepatotoxic Applicability#Md
10.2245
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.599176
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.054022
Quantitative Estimate Of Drug Likeness（Qed）
0.177