Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 8Target: 12Links: 32
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34487
- Core Entity Id
- 41528
- Source Entity Count
- 1
- Preferred Name
- Tangeretin
- Name En
- Pubchem Id
- 68077
- Smiles Canonical
- COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC
- Molecular Formula
- C20H20O7
- Molecular Weight
- 372.3730
- Inchikey
- ULSUXBXHSYSGDT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC
- Cas Id
- 481-53-8
- Ob Score
- 21.3750
- Mol Logp
- 3.5030
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6550
- Polar Surface Area
- 72.4500
- Molecular Volume
- 308.0100
- Alogp
- 3.0540
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tangeretin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tangeretin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tangeretin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tangeretin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
橘皮(陈皮)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tangerine Pericarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(4-Methoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
4',5,6,7,8-Pentamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5,6,7,8-Pentamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5,6,7,8-pentamethoxy-flavone
Role
alias
Source
TCMBank
Preferred
No
Name
481-53-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
481-53-8
Role
alias
Source
HERB_v2
Preferred
No
Name
481-53-8
Role
alias
Source
TCMBank
Preferred
No
Name
481T538
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(4-methoxyphenyl)-5,6,7,8-tetramethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,6,7,8-tetra-methoxy-2-(4-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,6,7,8-tetramethoxy-2-(p-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one,6,7,8-tetramethoxy-2-(p-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7,8,4''-Pentamethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7,8,4'-Pentamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7,8,4'-Pentamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-05-00491 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
AB0010469
Role
alias
Source
TCMBank
Preferred
No
Name
AC-1699
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L28ZE
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6AJM
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001263
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-23869
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS035256
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015895209
Role
alias
Source
TCMBank
Preferred
No
Name
AN-14690
Role
alias
Source
TCMBank
Preferred
No
Name
AS-11637
Role
alias
Source
TCMBank
Preferred
No
Name
BC216326
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50209218
Role
alias
Source
TCMBank
Preferred
No
Name
BG01660437
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K25186396-001-02-1
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0351695
Role
alias
Source
TCMBank
Preferred
No
Name
C-21181
Role
alias
Source
TCMBank
Preferred
No
Name
C10190
Role
alias
Source
TCMBank
Preferred
No
Name
C20H20O7
Role
alias
Source
TCMBank
Preferred
No
Name
CC-34639
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-38782
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9400
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL73930
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-24106
Role
alias
Source
TCMBank
Preferred
No
Name
CS-5484
Role
alias
Source
TCMBank
Preferred
No
Name
CT0015
Role
alias
Source
TCMBank
Preferred
No
Name
CU-01000013437-2
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30197417
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-570-1
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0632194
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 4',5,6,7,8-pentamethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 4',5,6,7,8-pentamethoxy- (7CI,8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 5,6,7,8,4'-pentamethoxy
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone,5,6,7,8-pentamethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
GA2100
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3651A22
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0133
Role
alias
Source
TCMBank
Preferred
No
Name
I06-0225
Role
alias
Source
TCMBank
Preferred
No
Name
I4TLA1DLX6
Role
alias
Source
TCMBank
Preferred
No
Name
K-9174
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001900
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001517
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111443
Role
alias
Source
TCMBank
Preferred
No
Name
LS-39784
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-1727108016
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001011
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00017438
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002667634
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-741-167
Role
alias
Source
TCMBank
Preferred
No
Name
N2077
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095850-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095850-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00169520-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_004330
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-53909
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-618905
Role
alias
Source
TCMBank
Preferred
No
Name
Pentamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentamethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
Pentamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ponkanetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ponkanetin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ponkanetin
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100525
Role
alias
Source
TCMBank
Preferred
No
Name
SC-46059
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL19740
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066766.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001557394
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001656
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1505269
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002625
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002625-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST097546
Role
alias
Source
TCMBank
Preferred
No
Name
ST51052717
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001698
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000920
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001019
Role
alias
Source
TCMBank
Preferred
No
Name
Tangeretin
Role
alias
Source
TCMBank
Preferred
No
Name
Tangeretin (Tangeritin)
Role
alias
Source
TCMBank
Preferred
No
Name
Tangeretin, >=95% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
Tangeretin, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Tangeritin
Role
alias
Source
TCMBank
Preferred
No
Name
Tangeritin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tangeritin
Role
alias
Source
HERB_v2
Preferred
No
Name
ULSUXBXHSYSGDT-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-I4TLA1DLX6
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1531699
Role
alias
Source
TCMBank
Preferred
No
Name
s2363
Role
alias
Source
TCMBank
Preferred
No
Name
tangeretin(6ci)
Role
alias
Source
TCMBank
Preferred
No
Name
香橼;金橘;橘皮;陈皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus wilsonii Tanaka;JIN JU;JU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIANG YUAN;Oval Kumquat ;Tangerine Pericarp ;Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
tamgeretin
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
橘皮(陈皮)JU PITangerine Pericarp2-(4-Methoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one4',5,6,7,8-Pentamethoxyflavone4',5,6,7,8-pentamethoxy-flavone481-53-8481T5384H-1-Benzopyran-4-one, 2-(4-methoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-Benzopyran-4-one, 5,6,7,8-tetra-methoxy-2-(4-methoxyphenyl)-4H-1-Benzopyran-4-one, 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-1-Benzopyran-4-one, 5,6,7,8-tetramethoxy-2-(p-methoxyphenyl)-4H-1-Benzopyran-4-one,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-1-Benzopyran-4-one,6,7,8-tetramethoxy-2-(p-methoxyphenyl)-5,6,7,8,4''-Pentamethoxyflavone5,6,7,8,4'-Pentamethoxyflavone5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4-benzopyrone5,6,7,8-Tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 9CI5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4-chromenone5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromone5-18-05-00491 (Beilstein Handbook Reference)AB0010469AC-1699AC1L28ZEAC1Q6AJMACon1_001263AI3-23869AIDS035256AKOS015895209AN-14690AS-11637BC216326BDBM50209218BG01660437BRD-K25186396-001-02-1BRN 0351695C-21181C10190C20H20O7CC-34639CCG-38782CHEBI:9400CHEMBL73930CJ-24106CS-5484CT0015CU-01000013437-2DTXSID30197417EINECS 207-570-1FT-0632194Flavone, 4',5,6,7,8-pentamethoxy-Flavone, 4',5,6,7,8-pentamethoxy- (7CI,8CI)Flavone, 5,6,7,8,4'-pentamethoxyFlavone,5,6,7,8-pentamethoxy-GA2100HMS3651A22HY-N0133I06-0225I4TLA1DLX6K-9174KBio3_001900KBioGR_001517LMPK12111443LS-39784MCULE-1727108016MEGxp0_001011MFCD00017438MLS002667634MolPort-001-741-167N2077NCGC00095850-01NCGC00095850-02NCGC00169520-01NCI60_004330NSC-53909NSC-618905PentamethoxyflavonePonkanetinQ-100525SC-46059SCHEMBL19740SDCCGMLS-0066766.P001SMR001557394SPBio_001656SPECTRUM1505269SR-05000002625SR-05000002625-1ST097546ST51052717Spectrum2_001698Spectrum3_000920Spectrum4_001019Tangeretin (Tangeritin)Tangeretin, >=95% (HPLC)Tangeretin, analytical standardTangeritinULSUXBXHSYSGDT-UHFFFAOYSA-NUNII-I4TLA1DLX6ZINC1531699s2363tangeretin(6ci)香橼;金橘;橘皮;陈皮Citrus wilsonii Tanaka;JIN JU;JU PIXIANG YUAN;Oval Kumquat ;Tangerine Pericarp ;Pericarpium Citri Reticulatae5.理气药(22-22)qi-regulating medicinaltamgeretin
Cross References
Trusted external identifiers retained for this final record.
Cas
481-53-8
Hit
C0425
Herb
HBIN045469HBIN045463
Npass
NPC40818
Tcmid
2065425220
Tcmsp
MOL005814
Sym Map
SMIT00621
Tcm Id
136671366814680146811598218836188371883818839188402399824992656
Pub Chem
68077
Tcmbank
TCMBANKIN036858TCMBANKIN057687TCMBANKIN061831
Itcmdb Generated
ITX-INGREDIENT-E938F5A53BC5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.16863
Jx
2.07319
Jy
2.21989
Bic
0.60824
Cic
1.58625
Phi
5.80961
Sic
0.66639
Log D
3.054
Sc 0
27
Sc 1
29
Sc 2
41
Type
Other ingredients
Alog P
3.054
Chi 0
19.5517
Chi 1
13.0868
Chi 2
10.9274
In Ch I
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
Mol Wt
372.3730000000001
Pmi X
209.553
Cas Id
481-53-8
Energy
91.58
Sc 3 C
10
Sc 3 P
60
Smiles
c1(OC([H])([H])[H])c(OC([H])([H])[H])c(OC(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])=C([H])C3=O)c3c(OC([H])([H])[H])c1OC([H])([H])[H]
Zagreb
140
37 Flag
37
Chi 3 C
1.56468
Chi 3 P
10.1161
Chi V 0
15.7445
Chi V 1
8.07295
Chi V 2
5.54052
C Count
20
Kappa 1
21.7027
Kappa 2
9.66686
Kappa 3
4.15999
Mol Log P
3.503000000000001
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
99.362
Chi 3 Ch
0
Dipole X
-1.5545
Dipole Y
-4.66379
Dipole Z
0.03844
Iac Mean
1.45823
In Ch Ikey
ULSUXBXHSYSGDT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.37521.375190821.375191
Suppress
0
Tcm Name
橘皮(陈皮)
Admet Bbb
-0.332
Chi V 3 C
0.58688
Chi V 3 P
4.19067
Es Sum D O
12.894
Es Sum T N
0
E Adj Equ
387.726
E Adj Mag
521.319
Hba Count
7
Hbd Count
0
Iac Total
68.5371
Jurs Rasa
0.84789
Jurs Rncg
0.14067
Jurs Rncs
3.2858
Jurs Rpcg
0.14281
Jurs Rpcs
1.10382
Jurs Rpsa
0.1521
Jurs Sasa
571.987
Jurs Tasa
484.985
Jurs Tpsa
87.0027
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
107.215
Shadow Xz
50.2839
Shadow Yz
30.8247
Shadow Nu
4.34714
Tcm Name2
JU PI
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2007_3d_all/20670.mol2
Reference
2, 6, 658, 979, 1521, 2194, 2867, 5369
Chi V 3 Ch
0
Dipole Mag
4.91618
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
0
Es Sum Ss O
32.857
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.3738
Kappa 2 Am
8.0965
Kappa 3 Am
3.32207
Num Hdonors
0
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
7.165
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.846
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.4
Es Sum Dss C
0.084
Es Sum S Ch3
7.417
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
191.719
Jurs Dpsa 3
53.0067
Jurs Fnsa 1
0.33241
Jurs Fnsa 2
-0.82552
Jurs Fnsa 3
-0.05605
Jurs Fpsa 1
0.66758
Jurs Fpsa 2
0.9045
Jurs Fpsa 3
0.03662
Jurs Pnsa 1
190.134
Jurs Pnsa 2
-472.184
Jurs Pnsa 3
-32.0585
Jurs Ppsa 1
381.853
Jurs Ppsa 3
20.9482
Jurs Wnsa 1
108.754
Jurs Wnsa 2
-270.083
Jurs Wnsa 3
-18.337
Jurs Wpsa 1
218.415
Jurs Wpsa 3
11.9821
Num Pi Bonds
0
Tcm Name En
Tangerine Pericarp
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
70.881
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
0
Es Count Ss O
6
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
0
Admet Alog P98
3.054
Admet Ext Ppb
2.92269
Drug Likeness
0.655
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
5
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
20
Num Ring Bonds
17
Organic Count
27
Rad Of Gyration
3.23137
Shadow Xyfrac
0.6031
Shadow Xzfrac
0.76352
Shadow Yzfrac
0.75377
Strain Energy
45.87
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
372.121
Molecular Sasa
585.434
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.9201
Shadow Ylength
10.5065
Shadow Zlength
3.89224
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC
Molecular Savol
515.457
Molecule Weight
372.4
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.53743
Admet Solubility
-4.294
Canonical Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC
Herb Alias Names
481-53-8TangeritinPonkanetinPentamethoxyflavone4',5,6,7,8-Pentamethoxyflavone5,6,7,8,4'-Pentamethoxyflavone4H-1-Benzopyran-4-one, 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Minimized Energy
45.71
Molecular Volume
308.01
Molecular Weight
372.37
Molecule Formula
C20H20O7
Num Macro Chains
0
Molecular Formula
C20H20O7
Molecular Formula
C20H20O7
Num Rotatable Bonds
6
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
6
Molecular Polar Sasa
79.6748
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.022
Admet Ext Hepatotoxic
1.0236
Admet Unknown Alog P98
0
Molecular Surface Area
389.39
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
72.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.136
Admet Ext Ppb Applicability#Md
9.5726
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.5829
Admet Ext Ppb Applicability#Mdpvalue
0.971463
Molecular Fractional Polar Surface Area
0.186
Admet Ext Hepatotoxic Applicability#Md
9.7837
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.046536
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.139985