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Herb: 7Ingredient: 1Reference: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36860
- Core Entity Id
- 44169
- Source Entity Count
- 1
- Preferred Name
- Xanthomicrol
- Name En
- Pubchem Id
- 73207
- Smiles Canonical
- COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC)OC
- Molecular Formula
- C18H16O7
- Molecular Weight
- 344.3190
- Inchikey
- SAMBWAJRKKEEOR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3
- Isomeric Smiles
- COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC)OC
- Cas Id
- 16545-23-6
- Ob Score
- 28.5805
- Mol Logp
- 2.8970
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7510
- Polar Surface Area
- 94.4500
- Molecular Volume
- 258.2700
- Alogp
- 2.6030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xanthomicrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Xanthomicrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xanthomicrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xanthomicrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xanthomicrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16545-23-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
16545-23-6
Role
alias
Source
HERB_v2
Preferred
No
Name
16545-23-6
Role
alias
Source
TCMBank
Preferred
No
Name
3IN82Y8CAA
Role
alias
Source
itcmdb_public
Preferred
No
Name
3IN82Y8CAA
Role
alias
Source
HERB_v2
Preferred
No
Name
3IN82Y8CAA
Role
alias
Source
TCMBank
Preferred
No
Name
4',5-dihydroxy-6,7,8-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5-dihydroxy-6,7,8-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5-dihydroxy-6,7,8-trimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one,5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2JGB
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6AJ4
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000922
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-071758
Role
alias
Source
TCMBank
Preferred
No
Name
AK544883
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030525194
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50412279
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K34022850-001-01-8
Role
alias
Source
TCMBank
Preferred
No
Name
C14476
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:35047
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:35047
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:35047
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL476121
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4D2076
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20167947
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111447
Role
alias
Source
TCMBank
Preferred
No
Name
LS-193898
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00169227-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 79323
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 79323
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 79323
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6257160
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-3IN82Y8CAA
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3IN82Y8CAA
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-3IN82Y8CAA
Role
alias
Source
HERB_v2
Preferred
No
Name
xanthomicrol
Role
alias
Source
TCMBank
Preferred
No
Name
美商陆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI SHANG LU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
American Pokeweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
16545-23-63IN82Y8CAA4',5-dihydroxy-6,7,8-trimethoxyflavone4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-1-Benzopyran-4-one,5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-5-Hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4-chromenone5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-chromen-4-one5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-chromone5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxychromen-4-oneAC1L2JGBAC1Q6AJ4ACon1_000922AIDS-071758AK544883AKOS030525194BDBM50412279BRD-K34022850-001-01-8C14476CHEBI:35047CHEMBL476121CTK4D2076DTXSID20167947LMPK12111447LS-193898NCGC00169227-01NSC 79323SCHEMBL6257160UNII-3IN82Y8CAA美商陆MEI SHANG LUAmerican Pokeweed
Cross References
Trusted external identifiers retained for this final record.
Cas
16545-23-6
Herb
HBIN048449
Npass
NPC231018
Tcmid
22752
Tcmsp
MOL003796
Sym Map
SMIT05815SMIT18233
Pub Chem
73207
Tcmbank
TCMBANKIN006447TCMBANKIN053969
Etcm Ingredient
Xanthomicrol
Itcmdb Generated
ITX-INGREDIENT-5CDE4A9C16D5ITX-INGREDIENT-19D2003A67B1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.54346
Jx
2.09392
Jy
2.2313
Bic
0.69083
Cic
1.10039
Phi
4.77593
Sic
0.76304
Log D
2.178
Sc 0
25
Sc 1
27
Sc 2
39
Alog P
2.603
Chi 0
18.1375
Chi 1
12.0108
Chi 2
10.5453
In Ch I
InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3
Mol Wt
344.3190000000001
Pmi X
170.898
Cas Id
16545-23-6
Energy
61.51
Sc 3 C
10
Sc 3 P
56
Smiles
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC)OC
Zagreb
132
Chi 3 C
1.7056
Chi 3 P
9.47459
Chi V 0
13.8224
Chi V 1
7.29542
Chi V 2
5.17425
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
3.70408
Mol Log P
2.897000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
89.824
Chi 3 Ch
0
Dipole X
1.97779
Dipole Y
-4.96284
Dipole Z
0.00029
Iac Mean
1.48657
In Ch Ikey
SAMBWAJRKKEEOR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
28.580511728.58051228.581
Suppress
1
Tcm Name
美商陆
Admet Bbb
-0.847
Chi V 3 C
0.59824
Chi V 3 P
3.78243
Es Sum D O
12.575
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
5
Hbd Count
2
Iac Total
60.9495
Jurs Rasa
0.70126
Jurs Rncg
0.14394
Jurs Rncs
7.58828
Jurs Rpcg
0.15315
Jurs Rpcs
1.10969
Jurs Rpsa
0.29873
Jurs Sasa
511.457
Jurs Tasa
358.666
Jurs Tpsa
152.79
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
97.0225
Shadow Xz
45.9999
Shadow Yz
27.452
Shadow Nu
4.76621
Tcm Name2
MEI SHANG LU
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/8999.mol2
Reference
6, 1767, 1769, 1770, 1521
Chi V 3 Ch
0
Dipole Mag
5.34241
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
19.805
Es Sum Ss O
21.514
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.4336
Kappa 2 Am
6.84874
Kappa 3 Am
2.89146
Num Hdonors
2
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
6.157
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.468
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.249
Es Sum Dss C
-0.219
Es Sum S Ch3
4.114
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
3.47704
Jurs Dpsa 3
71.2042
Jurs Fnsa 1
0.4966
Jurs Fnsa 2
-1.24516
Jurs Fnsa 3
-0.10891
Jurs Fpsa 1
0.50339
Jurs Fpsa 2
0.636
Jurs Fpsa 3
0.03031
Jurs Pnsa 1
253.99
Jurs Pnsa 2
-636.843
Jurs Pnsa 3
-55.6983
Jurs Ppsa 1
257.467
Jurs Ppsa 3
15.5059
Jurs Wnsa 1
129.905
Jurs Wnsa 2
-325.718
Jurs Wnsa 3
-28.4873
Jurs Wpsa 1
131.683
Jurs Wpsa 3
7.9306
Num Pi Bonds
0
Tcm Name En
American Pokeweed
Admet Psa 2 D
94.652
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
4
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
2
Admet Alog P98
2.603
Admet Ext Ppb
-0.680463
Drug Likeness
0.751
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
3
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
16
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.08593
Shadow Xyfrac
0.59612
Shadow Xzfrac
0.83468
Shadow Yzfrac
0.80392
Strain Energy
45.65
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
344.09
Molecular Sasa
532.333
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.207
Shadow Ylength
10.0422
Shadow Zlength
3.40039
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC)OC
Molecular Savol
472.085
Molecule Weight
344.34
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.81674
Admet Solubility
-3.728
Canonical Smiles
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC)OC
Herb Alias Names
16545-23-64',5-dihydroxy-6,7,8-trimethoxyflavone5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-UNII-3IN82Y8CAA3IN82Y8CAACHEBI:350475-Hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-oneNSC 79323
Minimized Energy
15.86
Molecular Weight
344.090
Molecular Volume
258.27
Molecular Weight
344.32
Num Macro Chains
0
Molecular Formula
C18H16O7
Molecular Formula
C18H16O7
Molecular Formula
C18H16O7
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5815.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
138.616
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.845
Admet Ext Hepatotoxic
0.438589
Admet Unknown Alog P98
0
Molecular Surface Area
341.25
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
7
Molecular Polar Surface Area
94.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.26
Admet Ext Ppb Applicability#Md
11.1283
Fda Maximum Daily Dose (Fdamdd)
0.038
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2253
Admet Ext Ppb Applicability#Mdpvalue
0.420497
Molecular Fractional Polar Surface Area
0.276
Admet Ext Hepatotoxic Applicability#Md
9.41507
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.01444
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.264692
Quantitative Estimate Of Drug Likeness（Qed）
0.751