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Herb: 4Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25911
- Core Entity Id
- 31993
- Source Entity Count
- 1
- Preferred Name
- Mesuaxanthone a
- Name En
- Pubchem Id
- 5281651
- Smiles Canonical
- COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC=C3O)O
- Molecular Formula
- C14H10O5
- Molecular Weight
- 258.2290
- Inchikey
- IQIGECASJMDDMD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H10O5/c1-18-7-5-10(16)12-11(6-7)19-14-8(13(12)17)3-2-4-9(14)15/h2-6,15-16H,1H3
- Isomeric Smiles
- COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC=C3O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3660
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6550
- Polar Surface Area
- 75.9800
- Molecular Volume
- 185.2100
- Alogp
- 2.4640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mesuaxanthone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mesuaxanthone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mesuaxanthone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mesuaxanthone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,5-Dihydroxy-3-methoxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-Dihydroxy-3-methoxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Dihydroxy-3-methoxy-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Dihydroxy-3-methoxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Dihydroxy-3-methoxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-dihydroxy-3-methoxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3561-81-7
Role
alias
Source
HERB_v2
Preferred
No
Name
3561-81-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Xanthen-9-one, 1,5-dihydroxy-3-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Xanthen-9-one, 1,5-dihydroxy-3-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
C10081
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10081
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6785
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6785
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL363747
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL363747
Role
alias
Source
itcmdb_public
Preferred
No
Name
苏格兰胡桐;大叶藤黄;台湾绿岛藤黄;铁力木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SU GE LAN HU TONG;DA YE TENG HUANG;TAI WAN LV DAO TENG HUANG;TIE LI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Caledonian Beautyleaf*;Yellowjuice Garcinia ;Lanyu Garcinia;Common Mesua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,5-Dihydroxy-3-methoxy-9H-xanthen-9-one1,5-Dihydroxy-3-methoxy-xanthen-9-one1,5-Dihydroxy-3-methoxyxanthone1,5-dihydroxy-3-methoxyxanthen-9-one3561-81-79H-Xanthen-9-one, 1,5-dihydroxy-3-methoxy-C10081CHEBI:6785CHEMBL363747苏格兰胡桐;大叶藤黄;台湾绿岛藤黄;铁力木SU GE LAN HU TONG;DA YE TENG HUANG;TAI WAN LV DAO TENG HUANG;TIE LI MUCaledonian Beautyleaf*;Yellowjuice Garcinia ;Lanyu Garcinia;Common Mesua
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034805
Npass
NPC29231
Tcmid
13801
Pub Chem
5281651
Tcmbank
TCMBANKIN000142TCMBANKIN052215
Etcm Ingredient
Mesuaxanthone A
Itcmdb Generated
ITX-INGREDIENT-AD2308E54094ITX-INGREDIENT-A6EA1937728F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82687
Jx
2.15713
Jy
2.27121
Bic
0.79604
Cic
0.42105
Phi
2.68822
Sic
0.90088
Log D
2.116
Sc 0
19
Sc 1
21
Sc 2
31
Alog P
2.464
Chi 0
13.5685
Chi 1
9.11339
Chi 2
8.3911
In Ch I
InChI=1S/C14H10O5/c1-18-7-5-10(16)12-11(6-7)19-14-8(13(12)17)3-2-4-9(14)15/h2-6,15-16H,1H3
Mol Wt
258.229
Pmi X
99.6119
Energy
30.47
Sc 3 C
8
Sc 3 P
44
Smiles
COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC=C3O)O
Zagreb
104
Chi 3 C
1.41792
Chi 3 P
7.45509
Chi V 0
10.0059
Chi V 1
5.57067
Chi V 2
4.10466
Kappa 1
13.9592
Kappa 2
5.41311
Kappa 3
2.38016
Mol Log P
2.366000000000001
Sc 3 Ch
0
Alog P Mr
66.667
Chi 3 Ch
0
Dipole X
-1.0902
Dipole Y
0.8652
Dipole Z
0.0002
Iac Mean
1.47412
In Ch Ikey
IQIGECASJMDDMD-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
苏格兰胡桐;大叶藤黄;台湾绿岛藤黄;铁力木
Admet Bbb
-0.608
Chi V 3 C
0.49279
Chi V 3 P
2.96853
Es Sum D O
12.288
Es Sum T N
0
E Adj Equ
258.329
E Adj Mag
369.16
Hba Count
3
Hbd Count
2
Iac Total
42.7495
Jurs Rasa
0.60709
Jurs Rncg
0.20015
Jurs Rncs
8.0206
Jurs Rpcg
0.22928
Jurs Rpcs
1.60595
Jurs Rpsa
0.3929
Jurs Sasa
407.788
Jurs Tasa
247.564
Jurs Tpsa
160.223
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
70.615
Shadow Xz
36.8291
Shadow Yz
22.3964
Shadow Nu
3.81841
Tcm Name2
SU GE LAN HU TONG;DA YE TENG HUANG;TAI WAN LV DAO TENG HUANG;TIE LI MU
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/5333.mol2
Reference
658, 4094, 4995
Chi V 3 Ch
0
Dipole Mag
1.39179
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
19.614
Es Sum Ss O
10.491
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0081
Kappa 2 Am
4.25349
Kappa 3 Am
1.76378
Num Hdonors
2
Num Chains
4
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
7.331
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.561
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.396
Es Sum S Ch3
1.441
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-123.27
Jurs Dpsa 3
64.5056
Jurs Fnsa 1
0.65114
Jurs Fnsa 2
-1.17101
Jurs Fnsa 3
-0.13815
Jurs Fpsa 1
0.34885
Jurs Fpsa 2
0.30518
Jurs Fpsa 3
0.02003
Jurs Pnsa 1
265.529
Jurs Pnsa 2
-477.52
Jurs Pnsa 3
-56.3341
Jurs Ppsa 1
142.259
Jurs Ppsa 3
8.1715
Jurs Wnsa 1
108.279
Jurs Wnsa 2
-194.727
Jurs Wnsa 3
-22.9723
Jurs Wpsa 1
58.0114
Jurs Wpsa 3
3.33223
Num Pi Bonds
0
Tcm Name En
Caledonian Beautyleaf*;Yellowjuice Garcinia ;Lanyu Garcinia;Common Mesua
Admet Psa 2 D
76.791
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
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
5
Num H Donors
2
Admet Alog P98
2.463
Admet Ext Ppb
0.997965
Drug Likeness
0.655
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
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
5
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.96803
Shadow Xyfrac
0.64436
Shadow Xzfrac
0.83418
Shadow Yzfrac
0.78036
Strain Energy
32.29
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
258.053
Molecular Sasa
419.114
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9839
Shadow Ylength
8.44034
Shadow Zlength
3.40033
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC=C3O)O
Molecular Savol
374.59
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.2223
Admet Solubility
-3.305
Canonical Smiles
COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC=C3O)O
Herb Alias Names
3561-81-71,5-Dihydroxy-3-methoxyxanthone9H-Xanthen-9-one, 1,5-dihydroxy-3-methoxy-1,5-Dihydroxy-3-methoxy-9H-xanthen-9-one1,5-dihydroxy-3-methoxyxanthen-9-oneCHEMBL3637471,5-Dihydroxy-3-methoxy-xanthen-9-oneCHEBI:6785C10081
Minimized Energy
-1.82
Molecular Weight
258.050
Molecular Volume
185.21
Molecular Weight
258.23 g/mol
Num Macro Chains
0
Molecular Formula
C14H10O5
Molecular Formula
C14H10O5
Molecular Formula
C14H10O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.037
Admet Ext Hepatotoxic
2.5871
Admet Unknown Alog P98
0
Molecular Surface Area
239.92
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
5
Molecular Polar Surface Area
75.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.301
Admet Ext Ppb Applicability#Md
10.3196
Fda Maximum Daily Dose (Fdamdd)
0.634
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2041
Admet Ext Ppb Applicability#Mdpvalue
0.808506
Molecular Fractional Polar Surface Area
0.316
Admet Ext Hepatotoxic Applicability#Md
11.173
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.015043
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003524
Quantitative Estimate Of Drug Likeness（Qed）
0.655