ITCMDBv1
IngredientID 25949

Methoxy matteucin

C18H18O6

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25949
Core Entity Id
32035
Source Entity Count
1
Preferred Name
Methoxy matteucin
Name En
Pubchem Id
158031
Smiles Canonical
COc1ccc(O)c([C@@H]2CC(=O)c3c(O)c(C)c(O)c(C)c3O2)c1
Molecular Formula
C18H18O6
Molecular Weight
330.3360
Inchikey
LQXKAIKFJZYCKC-AWEZNQCLSA-N
Inchi
InChI=1S/C18H18O6/c1-8-16(21)9(2)18-15(17(8)22)13(20)7-14(24-18)11-6-10(23-3)4-5-12(11)19/h4-6,14,19,21-22H,7H2,1-3H3/t14-/m0/s1
Isomeric Smiles
CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=CC(=C3)OC)O)C)O
Cas Id
Ob Score
Mol Logp
3.1353
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.7830
Polar Surface Area
96.2200
Molecular Volume
263.0800
Alogp
3.3290

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Methoxy matteucin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methoxy matteucin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methoxy matteucin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methoxymatteucin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
东方荚果蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DONG FANG JIA GUO JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oriental Ostrich Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5,7-Dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethylchroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5,7-Dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethylchroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
82051-52-3
Role
alias
Source
HERB_v2
Preferred
No
Name
82051-52-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50278270
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50278270
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4161011
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4161011
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID50154042
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID50154042
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20231551
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20231551
Role
alias
Source
itcmdb_public
Preferred
No
Name
methoxymatteucin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

methoxymatteucin东方荚果蕨DONG FANG JIA GUO JUEOriental Ostrich Fern(2S)-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one(2S)-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one(S)-5,7-Dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethylchroman-4-one4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-, (S)-82051-52-3BDBM50278270CHEMBL4161011DTXCID50154042DTXSID20231551

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034854
Npass
NPC231134
Tcmid
1398631558
Pub Chem
158031
Tcmbank
TCMBANKIN040129
Etcm Ingredient
methoxymatteucin
Itcmdb Generated
ITX-INGREDIENT-233470E80E03

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.60122
Jx
2.04619
Jy
2.14657
Bic
0.7139
Cic
0.98373
Phi
4.24803
Sic
0.78544
Log D
3.325
Sc 0
24
Sc 1
26
Sc 2
39
Alog P
3.329
Chi 0
17.5935
Chi 1
11.3454
Chi 2
10.6149
In Ch I
InChI=1S/C18H18O6/c1-8-16(21)9(2)18-15(17(8)22)13(20)7-14(24-18)11-6-10(23-3)4-5-12(11)19/h4-6,14,19,21-22H,7H2,1-3H3/t14-/m0/s1
Mol Wt
330.336
Pmi X
140.445
Energy
38.08
Sc 3 C
11
Sc 3 P
55
Smiles
c1(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c(O[C@]([H])(c2c(O[H])c([H])c([H])c(OC([H])([H])[H])c2[H])C([H])([H])C3=O)c3c1O[H]
Zagreb
130
Chi 3 C
1.99527
Chi 3 P
9.72091
Chi V 0
13.5829
Chi V 1
7.46565
Chi V 2
5.80987
Kappa 1
18.7811
Kappa 2
7.31886
Kappa 3
3.35999
Mol Log P
3.135340000000002
Sc 3 Ch
0
Alog P Mr
86.975
Chi 3 Ch
0
Dipole X
-1.62348
Dipole Y
1.78769
Dipole Z
-0.10489
Iac Mean
1.44881
In Ch Ikey
LQXKAIKFJZYCKC-AWEZNQCLSA-N
Is Chiral
0
Tcm Name
东方荚果蕨
Admet Bbb
-0.669
Chi V 3 C
0.84676
Chi V 3 P
4.36139
Es Sum D O
12.537
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
3
Hbd Count
3
Iac Total
60.8503
Jurs Rasa
0.66751
Jurs Rncg
0.16309
Jurs Rncs
4.50848
Jurs Rpcg
0.19224
Jurs Rpcs
1.34655
Jurs Rpsa
0.33248
Jurs Sasa
494.984
Jurs Tasa
330.408
Jurs Tpsa
164.576
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
92.3135
Shadow Xz
49.1929
Shadow Yz
27.4581
Shadow Nu
3.95917
Tcm Name2
DONG FANG JIA GUO JUE
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/5423.mol2
Reference
1253
Chi V 3 Ch
0
Dipole Mag
2.41712
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
30.378
Es Sum Ss O
11.002
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7568
Kappa 2 Am
6.08426
Kappa 3 Am
2.67767
Num Hdonors
3
Num Chains
8
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
4.666
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.353
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.313
Es Sum S Ch3
4.647
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-175.687
Jurs Dpsa 3
71.2074
Jurs Fnsa 1
0.67746
Jurs Fnsa 2
-1.49761
Jurs Fnsa 3
-0.12494
Jurs Fpsa 1
0.32253
Jurs Fpsa 2
0.28628
Jurs Fpsa 3
0.01891
Jurs Pnsa 1
335.336
Jurs Pnsa 2
-741.289
Jurs Pnsa 3
-61.8425
Jurs Ppsa 1
159.649
Jurs Ppsa 3
9.36489
Jurs Wnsa 1
165.986
Jurs Wnsa 2
-366.926
Jurs Wnsa 3
-30.6111
Jurs Wpsa 1
79.0237
Jurs Wpsa 3
4.63547
Num Pi Bonds
0
Tcm Name En
Oriental Ostrich Fern
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
-0.037
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.736
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
3.329
Admet Ext Ppb
-0.128087
Drug Likeness
0.783
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
0
Es Count Dss C
1
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
6
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
2.91631
Shadow Xyfrac
0.62632
Shadow Xzfrac
0.77142
Shadow Yzfrac
0.73758
Strain Energy
35.3
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
330.11
Molecular Sasa
512.892
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8893
Shadow Ylength
9.27589
Shadow Zlength
4.01329
Admet Bbb Level
3
Isomeric Smiles
CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=CC(=C3)OC)O)C)O
Molecular Savol
452.707
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.30683
Admet Solubility
-4.118
Canonical Smiles
CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=C(C=CC(=C3)OC)O)C)O
Herb Alias Names
82051-52-34H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-, (S)-CHEMBL4161011DTXSID20231551(2S)-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-oneDTXCID50154042(S)-5,7-Dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethylchroman-4-one(2S)-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-oneBDBM50278270
Minimized Energy
2.78
Molecular Weight
330.110
Molecular Volume
263.08
Molecular Weight
330.332
Num Macro Chains
0
Molecular Formula
C18H18O6
Molecular Formula
C18H18O6
Molecular Formula
C18H18O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
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
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.756
Admet Ext Hepatotoxic
1.01343
Admet Unknown Alog P98
0
Molecular Surface Area
328.84
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
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
0.315
Admet Ext Ppb Applicability#Md
11.2312
Fda Maximum Daily Dose (Fdamdd)
0.874
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.644
Admet Ext Ppb Applicability#Mdpvalue
0.369102
Molecular Fractional Polar Surface Area
0.292
Admet Ext Hepatotoxic Applicability#Md
12.1598
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0007
Admet Ext Hepatotoxic Applicability#Mdpvalue
8.3e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.783