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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12025
- Core Entity Id
- 16534
- Source Entity Count
- 1
- Preferred Name
- Baohuosu
- Name En
- Pubchem Id
- 5321664
- Smiles Canonical
- CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC(=C(C(=C3)OC)O)OC)C
- Molecular Formula
- C22H22O7
- Molecular Weight
- 398.4110
- Inchikey
- FGQYLXHJJYBZGT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H22O7/c1-11(2)5-6-13-14(23)9-15(24)20-16(25)10-17(29-22(13)20)12-7-18(27-3)21(26)19(8-12)28-4/h5,7-10,23-24,26H,6H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC(=C(C(=C3)OC)O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 4.1027
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5550
- Polar Surface Area
- 105.4500
- Molecular Volume
- 309.7200
- Alogp
- 4.2340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Baohuosu
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Baohuosu
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Baohuosu
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
baohuosu
Role
preferred
Source
TCMBank
Preferred
Yes
Name
119730-90-4
Role
alias
Source
HERB_v2
Preferred
No
Name
119730-90-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,4'-Trihydroxy'3',5'-dimethoxyl-8-prenylflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,4'-Trihydroxy'3',5'-dimethoxyl-8-prenylflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:178244
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:178244
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID7075054
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID7075054
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50152563
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50152563
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12110871
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12110871
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4',5,5',7-pentahydroxy-8-prenylflavone; 3',5'-di-me ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
川滇淫羊藿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN DIAN YIN YANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
David Epimedium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
119730-90-44H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-methyl-2-butenyl)-5,7,4'-Trihydroxy'3',5'-dimethoxyl-8-prenylflavone5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-oneCHEBI:178244DTXCID7075054DTXSID50152563LMPK121108713',4',5,5',7-pentahydroxy-8-prenylflavone; 3',5'-di-me ether川滇淫羊藿CHUAN DIAN YIN YANG HUODavid Epimedium
Cross References
Trusted external identifiers retained for this final record.
Cas
119730-90-4
Herb
HBIN017584HBIN007237
Npass
NPC297863
Tcmid
2144
Tcm Id
8346
Pub Chem
5321664
Tcmbank
TCMBANKIN036340TCMBANKIN024987TCMBANKIN052828
Etcm Ingredient
Baohuosu
Itcmdb Generated
ITX-INGREDIENT-D9D3C6FE4E6DITX-INGREDIENT-7B8C15F9846F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.94885
Jx
2.06683
Jy
2.17281
Bic
0.74199
Cic
0.90912
Phi
6.08837
Sic
0.81286
Log D
3.829
Sc 0
29
Sc 1
31
Sc 2
45
Alog P
4.234
Chi 0
21.2922
Chi 1
13.7605
Chi 2
12.7026
In Ch I
InChI=1S/C22H22O7/c1-11(2)5-6-13-14(23)9-15(24)20-16(25)10-17(29-22(13)20)12-7-18(27-3)21(26)19(8-12)28-4/h5,7-10,23-24,26H,6H2,1-4H3
Mol Wt
398.4110000000002
Pmi X
377.778
Energy
33.34
Sc 3 C
12
Sc 3 P
61
Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC(=C(C(=C3)OC)O)OC)C
Zagreb
152
Chi 3 C
2.35774
Chi 3 P
10.5733
Chi V 0
16.5685
Chi V 1
8.86781
Chi V 2
6.78737
Kappa 1
23.6587
Kappa 2
10.08
Kappa 3
5.0868
Mol Log P
4.102700000000003
Sc 3 Ch
0
Alog P Mr
109.297
Chi 3 Ch
0
Dipole X
-4.29575
Dipole Y
3.00776
Dipole Z
0.00025
Iac Mean
1.43974
In Ch Ikey
FGQYLXHJJYBZGT-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
川滇淫羊藿
Chi V 3 C
0.99463
Chi V 3 P
4.53928
Es Sum D O
12.742
Es Sum T N
0
E Adj Equ
431.052
E Adj Mag
584.267
Hba Count
4
Hbd Count
3
Iac Total
73.4272
Jurs Rasa
0.67215
Jurs Rncg
0.13552
Jurs Rncs
4.70469
Jurs Rpcg
0.17277
Jurs Rpcs
1.29364
Jurs Rpsa
0.32784
Jurs Sasa
596.127
Jurs Tasa
400.692
Jurs Tpsa
195.435
Num Atoms
29
Num Bonds
31
Num Rings
3
Shadow Xy
114.666
Shadow Xz
40.9791
Shadow Yz
33.0586
Shadow Nu
4.2538
Tcm Name2
CHUAN DIAN YIN YANG HUO
V Adj Equ
319.295
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/800.mol2
Reference
114
Chi V 3 Ch
0
Dipole Mag
5.24404
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
30.629
Es Sum Ss O
16.263
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.0683
Kappa 2 Am
8.38048
Kappa 3 Am
4.05947
Num Hdonors
3
Num Chains
9
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
4.139
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.461
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.11
Es Sum Dss C
0.725
Es Sum S Ch3
6.608
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-182.634
Jurs Dpsa 3
85.9877
Jurs Fnsa 1
0.65318
Jurs Fnsa 2
-1.73716
Jurs Fnsa 3
-0.12367
Jurs Fpsa 1
0.34681
Jurs Fpsa 2
0.388
Jurs Fpsa 3
0.02058
Jurs Pnsa 1
389.38
Jurs Pnsa 2
-1035.56
Jurs Pnsa 3
-73.7187
Jurs Ppsa 1
206.746
Jurs Ppsa 3
12.2689
Jurs Wnsa 1
232.12
Jurs Wnsa 2
-617.328
Jurs Wnsa 3
-43.9457
Jurs Wpsa 1
123.247
Jurs Wpsa 3
7.31384
Num Pi Bonds
0
Tcm Name En
David Epimedium
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
0.318
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
4.234
Admet Ext Ppb
8.05603
Drug Likeness
0.555
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
7
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
17
Organic Count
29
Rad Of Gyration
3.3309
Shadow Xyfrac
0.66666
Shadow Xzfrac
0.83257
Shadow Yzfrac
0.81759
Strain Energy
35.28
Es Count Ss Ch2
1
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
398.137
Molecular Sasa
610.401
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4697
Shadow Ylength
11.8868
Shadow Zlength
3.40158
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC(=C(C(=C3)OC)O)OC)C
Molecular Savol
538.594
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.517927
Admet Solubility
-4.914
Canonical Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC(=C(C(=C3)OC)O)OC)C
Herb Alias Names
119730-90-45,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one5,7,4'-Trihydroxy'3',5'-dimethoxyl-8-prenylflavoneDTXSID501525634H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-methyl-2-butenyl)-DTXCID7075054CHEBI:178244LMPK12110871
Minimized Energy
-1.94
Molecular Weight
398.140
Molecular Volume
309.72
Molecular Weight
398.4 g/mol
Num Macro Chains
0
Molecular Formula
C22H22O7
Molecular Formula
C22H22O7
Molecular Formula
C22H22O7
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
168.087
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-3.924
Admet Ext Hepatotoxic
1.94977
Admet Unknown Alog P98
0
Molecular Surface Area
408.41
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
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
0.275
Admet Ext Ppb Applicability#Md
11.8937
Fda Maximum Daily Dose (Fdamdd)
0.405
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.6163
Admet Ext Ppb Applicability#Mdpvalue
0.119146
Molecular Fractional Polar Surface Area
0.258
Admet Ext Hepatotoxic Applicability#Md
12.3094
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000044
Quantitative Estimate Of Drug Likeness（Qed）
0.555