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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17222
- Core Entity Id
- 22312
- Source Entity Count
- 1
- Preferred Name
- Dihydroskullcapflavone i
- Name En
- Pubchem Id
- 12098358
- Smiles Canonical
- COC1=C(C2=C(C(=O)CC(O2)C3=CC=CC=C3O)C(=C1)O)OC
- Molecular Formula
- C17H16O6
- Molecular Weight
- 316.3090
- Inchikey
- BTVSNVKVWQGSKK-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C17H16O6/c1-21-14-8-12(20)15-11(19)7-13(23-17(15)16(14)22-2)9-5-3-4-6-10(9)18/h3-6,8,13,18,20H,7H2,1-2H3/t13-/m0/s1
- Isomeric Smiles
- COC1=C(C2=C(C(=O)C[C@H](O2)C3=CC=CC=C3O)C(=C1)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.8215
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.9050
- Polar Surface Area
- 85.2200
- Molecular Volume
- 252.4400
- Alogp
- 2.5830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydroskullcapflavone I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dihydroskullcapflavone i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydroskullcapflavone i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dihydroskullcapflavone,i
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
条纹穿心莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAO WEN CHUAN XIN LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Linea Andrographis*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5,2'-Dihydroxy-7,8-dimethoxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,2'-Dihydroxy-7,8-dimethoxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydroskullcap flavone I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydroskullcap flavone I
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12140649
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12140649
Role
alias
Source
HERB_v2
Preferred
No
Name
Scullcapflavone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
穿心莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Andrographis paniculata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-5,2'-dihydroxy-7,8-dimethoxyflavanone
Role
alias
Source
TCMBank
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
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
dihydroskullcapflavone,i条纹穿心莲TIAO WEN CHUAN XIN LIANLinea Andrographis*5,2'-Dihydroxy-7,8-dimethoxyflavanoneDihydroskullcap flavone ILMPK12140649Scullcapflavone穿心莲Andrographis paniculata(2S)-5,2'-dihydroxy-7,8-dimethoxyflavanone2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023986HBIN043472
Npass
NPC138291NPC147502
Tcmid
571633679
Sym Map
SMIT26685
Pub Chem
1209835885434272
Tcmbank
TCMBANKIN044742TCMBANKIN000806TCMBANKIN054811
Etcm Ingredient
dihydroskullcapflavone,i
Itcmdb Generated
ITX-INGREDIENT-3A278D0CFCE2ITX-INGREDIENT-21C17F1F847DITX-INGREDIENT-432B99432F2C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82791
Jx
2.04228
Jy
2.16278
Bic
0.76558
Cic
0.69565
Phi
4.25125
Sic
0.84621
Log D
2.582
Sc 0
23
Sc 1
25
Sc 2
36
Type
Other ingredients
Alog P
2.583
Chi 0
16.5601
Chi 1
11.0621
Chi 2
9.82898
In Ch I
InChI=1S/C17H16O6/c1-21-14-8-12(20)15-11(19)7-13(23-17(15)16(14)22-2)9-5-3-4-6-10(9)18/h3-6,8,13,18,20H,7H2,1-2H3/t13-/m0/s1
Mol Wt
316.309
Pmi X
164.924
Energy
47.43
Sc 3 C
9
Sc 3 P
51
Smiles
COC1=C(C2=C(C(=O)CC(O2)C3=CC=CC=C3O)C(=C1)O)OC
Zagreb
122
37 Flag
37
Chi 3 C
1.55979
Chi 3 P
8.66704
Chi V 0
12.6986
Chi V 1
7.02108
Chi V 2
5.12793
C Count
17
Kappa 1
17.8112
Kappa 2
7.48611
Kappa 3
3.38331
Mol Log P
2.821500000000001
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
81.661
Chi 3 Ch
0
Dipole X
-0.15612
Dipole Y
-3.84307
Dipole Z
-0.03194
Iac Mean
1.46497
In Ch Ikey
BTVSNVKVWQGSKK-ZDUSSCGKSA-N
Is Chiral
0
Suppress
0
Tcm Name
条纹穿心莲
Admet Bbb
-0.712
Chi V 3 C
0.59142
Chi V 3 P
3.79844
Es Sum D O
12.451
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
4
Hbd Count
2
Iac Total
57.134
Jurs Rasa
0.70293
Jurs Rncg
0.16056
Jurs Rncs
6.2965
Jurs Rpcg
0.16664
Jurs Rpcs
1.12695
Jurs Rpsa
0.29706
Jurs Sasa
486.193
Jurs Tasa
341.76
Jurs Tpsa
144.433
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
88.1535
Shadow Xz
44.377
Shadow Yz
30.417
Shadow Nu
3.5338
Tcm Name2
TIAO WEN CHUAN XIN LIAN
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2007_3d_all/05717.mol2
Reference
3390
Chi V 3 Ch
0
Dipole Mag
3.84637
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
20.066
Es Sum Ss O
16.302
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7923
Kappa 2 Am
6.19154
Kappa 3 Am
2.66972
Num Hdonors
2
Num Chains
6
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
7.966
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.987
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.294
Es Sum S Ch3
2.848
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-49.9963
Jurs Dpsa 3
67.9076
Jurs Fnsa 1
0.55141
Jurs Fnsa 2
-1.23818
Jurs Fnsa 3
-0.11432
Jurs Fpsa 1
0.44858
Jurs Fpsa 2
0.45956
Jurs Fpsa 3
0.02535
Jurs Pnsa 1
268.094
Jurs Pnsa 2
-601.993
Jurs Pnsa 3
-55.5814
Jurs Ppsa 1
218.098
Jurs Ppsa 3
12.3261
Jurs Wnsa 1
130.346
Jurs Wnsa 2
-292.685
Jurs Wnsa 3
-27.0233
Jurs Wpsa 1
106.038
Jurs Wpsa 3
5.99287
Num Pi Bonds
0
Tcm Name En
Linea Andrographis*
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
85.722
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.007
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.67
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
2.583
Admet Ext Ppb
2.05545
Drug Likeness
0.905
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
2
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
6
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
2.8154
Shadow Xyfrac
0.60648
Shadow Xzfrac
0.75859
Shadow Yzfrac
0.73949
Strain Energy
38.1
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
316.095
Molecular Sasa
500.451
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3779
Shadow Ylength
10.1095
Shadow Zlength
4.06866
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C2=C(C(=O)C[C@H](O2)C3=CC=CC=C3O)C(=C1)O)OC
Molecular Savol
442.568
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
0.336798
Admet Solubility
-3.546
Canonical Smiles
COC1=C(C2=C(C(=O)CC(O2)C3=CC=CC=C3O)C(=C1)O)OC
Herb Alias Names
Dihydroskullcap flavone I5,2'-Dihydroxy-7,8-dimethoxyflavanoneLMPK12140649
Minimized Energy
9.33
Molecular Weight
316.090
Molecular Volume
252.44
Molecular Weight
316.3 g/mol
Num Macro Chains
0
Molecular Formula
C17H16O6
Molecular Formula
C17H16O6
Molecular Formula
C17H16O6
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.58
Admet Ext Hepatotoxic
-0.449604
Admet Unknown Alog P98
0
Molecular Surface Area
310.11
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
6
Molecular Polar Surface Area
85.22
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.264
Admet Ext Ppb Applicability#Md
11.0694
Fda Maximum Daily Dose (Fdamdd)
0.487
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6461
Admet Ext Ppb Applicability#Mdpvalue
0.450695
Molecular Fractional Polar Surface Area
0.274
Admet Ext Hepatotoxic Applicability#Md
11.1096
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000064
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004348
Quantitative Estimate Of Drug Likeness（Qed）
0.905