Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 5Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31959
- Core Entity Id
- 38713
- Source Entity Count
- 1
- Preferred Name
- Robustaflavone
- Name En
- Pubchem Id
- 5281694
- Smiles Canonical
- C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O)O
- Molecular Formula
- C30H18O10
- Molecular Weight
- 538.4640
- Inchikey
- BORWSEZUWHQTOK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-35,38H
- Isomeric Smiles
- C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O)O
- Cas Id
- Ob Score
- 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
- 372.4900
- Alogp
- 4.5090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Robustaflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Robustaflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Robustaflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
robustaflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3',6''-Biapigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',6''-Biapigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
49620-13-5
Role
alias
Source
HERB_v2
Preferred
No
Name
49620-13-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 6-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 6-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8881
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8881
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30197937
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30197937
Role
alias
Source
itcmdb_public
Preferred
No
Name
robustaflavone
Role
alias
Source
TCMBank
Preferred
No
Name
鸡毛松;盐肤木属
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Juniperus sp;JI MAO SONG;Rhus sp;Araucaria sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Imbricate Podocarpus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3',6''-Biapigenin49620-13-54H-1-Benzopyran-4-one, 6-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)6-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one6-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneCHEBI:8881DTXSID30197937鸡毛松;盐肤木属Juniperus sp;JI MAO SONG;Rhus sp;Araucaria spImbricate Podocarpus
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042359
Npass
NPC111112
Tcmid
18849
Tcm Id
1114911150204692047020471
Pub Chem
5281694
Tcmbank
TCMBANKIN017806TCMBANKIN057121
Etcm Ingredient
Robustaflavone
Itcmdb Generated
ITX-INGREDIENT-064A27ADA31DITX-INGREDIENT-0DDCEC4E75C2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.70869
Jx
1.36867
Jy
1.4269
Bic
0.62533
Cic
1.61323
Phi
6.11435
Sic
0.69687
Log D
3.302
Sc 0
40
Sc 1
45
Sc 2
68
Alog P
4.509
Chi 0
28.2918
Chi 1
19.1003
Chi 2
18.5299
In Ch I
InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-35,38H
Mol Wt
538.4640000000003
Pmi X
406.541
Energy
83.56
Sc 3 C
18
Sc 3 P
95
Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O)O
Zagreb
226
Chi 3 C
3.41772
Chi 3 P
15.8319
Chi V 0
20.2445
Chi V 1
11.7625
Chi V 2
9.05907
Kappa 1
30.0444
Kappa 2
12.1791
Kappa 3
5.92
Mol Log P
5.134000000000006
Sc 3 Ch
0
Alog P Mr
143.335
Chi 3 Ch
0
Dipole X
-2.72363
Dipole Y
4.35175
Dipole Z
0.00072
Iac Mean
1.45307
In Ch Ikey
BORWSEZUWHQTOK-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
鸡毛松;盐肤木属
Chi V 3 C
1.17851
Chi V 3 P
6.46931
Es Sum D O
25.718
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
0.5693
Jurs Rncg
0.0991
Jurs Rncs
5.1181
Jurs Rpcg
0.12533
Jurs Rpcs
0.93838
Jurs Rpsa
0.43069
Jurs Sasa
731.401
Jurs Tasa
416.391
Jurs Tpsa
315.01
Num Atoms
40
Num Bonds
45
Num Rings
6
Shadow Xy
147.025
Shadow Xz
66.7314
Shadow Yz
32.7531
Shadow Nu
6.79846
Tcm Name2
Juniperus sp;JI MAO SONG;Rhus sp;Araucaria sp
V Adj Equ
499.801
V Adj Mag
584.267
Mol2 Path
/TCM_database/2003_3d_all/7365.mol2
Reference
544658
Chi V 3 Ch
0
Dipole Mag
5.1338
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
61.961
Es Sum Ss O
11.489
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
25.647
Kappa 2 Am
9.53617
Kappa 3 Am
4.41676
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
13.175
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.521
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.258
Es Sum Dss C
-1.084
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
-357.035
Jurs Dpsa 3
125.25
Jurs Fnsa 1
0.74407
Jurs Fnsa 2
-2.70988
Jurs Fnsa 3
-0.15608
Jurs Fpsa 1
0.25592
Jurs Fpsa 2
0.39468
Jurs Fpsa 3
0.01517
Jurs Pnsa 1
544.218
Jurs Pnsa 2
-1982.01
Jurs Pnsa 3
-114.153
Jurs Ppsa 1
187.183
Jurs Ppsa 3
11.0973
Jurs Wnsa 1
398.042
Jurs Wnsa 2
-1449.64
Jurs Wnsa 3
-83.4913
Jurs Wpsa 1
136.906
Jurs Wpsa 3
8.11656
Num Pi Bonds
0
Tcm Name En
Imbricate Podocarpus
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
-2.88452
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
6.12903
Shadow Xyfrac
0.53678
Shadow Xzfrac
0.84865
Shadow Yzfrac
0.81296
Strain Energy
75.79
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
23.1209
Shadow Ylength
11.8465
Shadow Zlength
3.40089
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O)O
Molecular Savol
647.303
Num Atom Classes
38
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
1.83522
Admet Solubility
-6.276
Canonical Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O)O
Herb Alias Names
49620-13-53',6''-BiapigeninCHEBI:88816-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneDTXSID301979376-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one4H-1-Benzopyran-4-one, 6-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)6-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Minimized Energy
7.77
Molecular Weight
538.090
Molecular Volume
372.49
Molecular Weight
538.5 g/mol
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
-4.55
Admet Ext Hepatotoxic
3.58154
Admet Unknown Alog P98
0
Molecular Surface Area
474.19
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
1
Molecular Fractional Polar Sasa
0.411
Admet Ext Ppb Applicability#Md
13.7514
Fda Maximum Daily Dose (Fdamdd)
0.830
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