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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32933
- Core Entity Id
- 39799
- Source Entity Count
- 1
- Preferred Name
- Scutevulin
- Name En
- Pubchem Id
- 5321205
- Smiles Canonical
- COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3O)oc12
- Molecular Formula
- C16H12O6
- Molecular Weight
- 300.2660
- Inchikey
- XCBMYKIKEHGYAR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O6/c1-21-15-12(20)6-10(18)14-11(19)7-13(22-16(14)15)8-4-2-3-5-9(8)17/h2-7,17-18,20H,1H3
- Isomeric Smiles
- COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3O)O)O
- Cas Id
- 80713-32-2
- Ob Score
- 20.6738
- Mol Logp
- 2.5854
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6720
- Polar Surface Area
- 96.2200
- Molecular Volume
- 217.1100
- Alogp
- 2.3940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scutevulin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Scutevulin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Scutevulin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scutevulin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Scutevulin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黄芩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Baikal Skullcap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5,7,2'-trihydroxy-8-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,2'-trihydroxy-8-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
80713-32-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
80713-32-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2235250
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2235250
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12111303
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111303
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5162875
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5162875
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',5,7-Trihydroxy-8-methoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT0AX
Role
alias
Source
TCMBank
Preferred
No
Name
scutevulin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄芩HUANG QINBaikal Skullcap5,7,2'-trihydroxy-8-methoxyflavone5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxychromen-4-one80713-32-2CHEMBL2235250LMPK12111303SCHEMBL51628752',5,7-Trihydroxy-8-methoxyflavone5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxy-4-chromenone5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxy-chromen-4-one5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxy-chromoneAC1NT0AX
Cross References
Trusted external identifiers retained for this final record.
Cas
80713-32-2
Herb
HBIN043536HBIN043535
Npass
NPC222830
Tcmid
1957333253
Tcmsp
MOL012267
Sym Map
SMIT13042SMIT17635
Tcm Id
1146
Pub Chem
5321205
Tcmbank
TCMBANKIN054421TCMBANKIN061521
Etcm Ingredient
Scutevulin
Itcmdb Generated
ITX-INGREDIENT-A9BE6603C98AITX-INGREDIENT-EB24F962CEE5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.75444
Jx
2.0971
Jy
2.21183
Bic
0.75088
Cic
0.70499
Phi
3.61229
Sic
0.84191
Log D
1.796
Sc 0
22
Sc 1
24
Sc 2
35
Alog P
2.394
Chi 0
15.853
Chi 1
10.5241
Chi 2
9.63794
In Ch I
InChI=1S/C16H12O6/c1-21-15-12(20)6-10(18)14-11(19)7-13(22-16(14)15)8-4-2-3-5-9(8)17/h2-7,17-18,20H,1H3
Mol Wt
300.266
Pmi X
158.667
Cas Id
80713-32-2
Energy
39.51
Sc 3 C
9
Sc 3 P
49
Smiles
c1([H])c(O[H])c(OC([H])([H])[H])c(OC(c2c(O[H])c([H])c([H])c([H])c2[H])=C([H])C3=O)c3c1O[H]
Zagreb
118
Chi 3 C
1.62883
Chi 3 P
8.3371
Chi V 0
11.5305
Chi V 1
6.37761
Chi V 2
4.64424
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.16534
Mol Log P
2.585400000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
78.591
Chi 3 Ch
0
Dipole X
-2.7457
Dipole Y
0.08876
Dipole Z
-0.00008
Iac Mean
1.48365
In Ch Ikey
XCBMYKIKEHGYAR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
20.6737852220.674
Suppress
1
Tcm Name
黄芩
Admet Bbb
-0.959
Chi V 3 C
0.54823
Chi V 3 P
3.28974
Es Sum D O
12.245
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
3
Iac Total
50.4444
Jurs Rasa
0.65247
Jurs Rncg
0.16231
Jurs Rncs
4.97409
Jurs Rpcg
0.19079
Jurs Rpcs
1.47461
Jurs Rpsa
0.34752
Jurs Sasa
450.129
Jurs Tasa
293.696
Jurs Tpsa
156.433
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
83.1619
Shadow Xz
36.589
Shadow Yz
28.1251
Shadow Nu
3.83609
Tcm Name2
HUANG QIN
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/7613.mol2
Reference
2, 1652
Chi V 3 Ch
0
Dipole Mag
2.74713
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
29.514
Es Sum Ss O
10.621
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5816
Kappa 2 Am
5.45006
Kappa 3 Am
2.38341
Num Hdonors
3
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
7.356
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.78
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.16
Es Sum Dss C
-0.422
Es Sum S Ch3
1.303
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-115.374
Jurs Dpsa 3
69.4542
Jurs Fnsa 1
0.62815
Jurs Fnsa 2
-1.39391
Jurs Fnsa 3
-0.13282
Jurs Fpsa 1
0.37184
Jurs Fpsa 2
0.3769
Jurs Fpsa 3
0.02148
Jurs Pnsa 1
282.752
Jurs Pnsa 2
-627.439
Jurs Pnsa 3
-59.7822
Jurs Ppsa 1
167.378
Jurs Ppsa 3
9.67202
Jurs Wnsa 1
127.275
Jurs Wnsa 2
-282.429
Jurs Wnsa 3
-26.9097
Jurs Wpsa 1
75.3416
Jurs Wpsa 3
4.35366
Num Pi Bonds
0
Tcm Name En
Baikal Skullcap
Admet Psa 2 D
97.607
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
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
6
Num H Donors
3
Admet Alog P98
2.394
Admet Ext Ppb
0.384771
Drug Likeness
0.672
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
1
Es Count Dss C
2
Es Count S Ch3
1
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
12
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
2.78568
Shadow Xyfrac
0.62092
Shadow Xzfrac
0.82491
Shadow Yzfrac
0.80555
Strain Energy
37.01
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
300.063
Molecular Sasa
469.597
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0441
Shadow Ylength
10.2677
Shadow Zlength
3.40036
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3O)O)O
Molecular Savol
419.58
Molecule Weight
300.28
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.70617
Admet Solubility
-3.207
Canonical Smiles
COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3O)O)O
Herb Alias Names
80713-32-2SCHEMBL5162875CHEMBL22352505,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxychromen-4-oneLMPK121113035,7,2'-trihydroxy-8-methoxyflavone
Minimized Energy
2.5
Molecular Weight
300.060
Molecular Volume
217.11
Molecular Weight
300.263
Num Macro Chains
0
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13042.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.257
Admet Ext Hepatotoxic
1.42328
Admet Unknown Alog P98
0
Molecular Surface Area
281.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.345
Admet Ext Ppb Applicability#Md
11.7551
Fda Maximum Daily Dose (Fdamdd)
0.071
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.1078
Admet Ext Ppb Applicability#Mdpvalue
0.157574
Molecular Fractional Polar Surface Area
0.341
Admet Ext Hepatotoxic Applicability#Md
10.7503
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002333
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.013299
Quantitative Estimate Of Drug Likeness（Qed）
0.672