ITCMDBv1
IngredientID 25719

Matteucinol

C18H18O5

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25719
Core Entity Id
31783
Source Entity Count
1
Preferred Name
Matteucinol
Name En
Pubchem Id
160490
Smiles Canonical
COc1ccc([C@H]2CC(=O)c3c(O)c(C)c(O)c(C)c3O2)cc1
Molecular Formula
C18H18O5
Molecular Weight
314.3370
Inchikey
DZTRDRPCROOSOG-AWEZNQCLSA-N
Inchi
InChI=1S/C18H18O5/c1-9-16(20)10(2)18-15(17(9)21)13(19)8-14(23-18)11-4-6-12(22-3)7-5-11/h4-7,14,20-21H,8H2,1-3H3/t14-/m0/s1
Isomeric Smiles
CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)OC)C)O
Cas Id
Ob Score
Mol Logp
3.4297
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.8880
Polar Surface Area
75.9800
Molecular Volume
259.9900
Alogp
3.5710

Names

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

Name
Matteucinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Matteucinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Matteucinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Matteucinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
贯众
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dryopteris Crassirhizoma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,7-dihydroxy-4'-methoxy-6,8-dimethylflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,7-dihydroxy-4'-methoxy-6,8-dimethylflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Methylfarrerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Methylfarrerol
Role
alias
Source
HERB_v2
Preferred
No
Name
489-38-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
489-38-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-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-(4-methoxyphenyl)-6,8-dimethyl-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:76323
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:76323
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4164421
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4164421
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60964134
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60964134
Role
alias
Source
itcmdb_public
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
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
DU JUAN HUA
Role
alias
Source
TCMBank
Preferred
No
Name
Indian Azalea
Role
alias
Source
TCMBank
Preferred
No
Name
杜鹃花
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

贯众Dryopteris Crassirhizoma(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-chromen-4-one(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one(2S)-5,7-dihydroxy-4'-methoxy-6,8-dimethylflavanone4'-Methylfarrerol489-38-34H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-, (S)-CHEBI:76323CHEMBL4164421DTXSID609641342.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal东方荚果蕨DONG FANG JIA GUO JUEOriental Ostrich FernDU JUAN HUAIndian Azalea杜鹃花

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034563
Npass
NPC170907
Tcmid
13604
Tcm Id
20359232892797
Pub Chem
160490
Tcmbank
TCMBANKIN040915TCMBANKIN053534
Etcm Ingredient
Matteucinol
Itcmdb Generated
ITX-INGREDIENT-3D23A0C1CD6CITX-INGREDIENT-1DE491C287FD

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.39312
Jx
1.97919
Jy
2.06674
Bic
0.67862
Cic
1.13043
Phi
4.03685
Sic
0.7501
Log D
3.567
Sc 0
23
Sc 1
25
Sc 2
37
Alog P
3.571
Chi 0
16.7232
Chi 1
10.9348
Chi 2
10.0755
In Ch I
InChI=1S/C18H18O5/c1-9-16(20)10(2)18-15(17(9)21)13(19)8-14(23-18)11-4-6-12(22-3)7-5-11/h4-7,14,20-21H,8H2,1-3H3/t14-/m0/s1
Mol Wt
314.337
Pmi X
123.015
Energy
37.33
Sc 3 C
10
Sc 3 P
52
Smiles
c1(O[H])c(C([H])([H])[H])c(O[C@@]([H])(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])C([H])([H])C3=O)c3c(O[H])c1C([H])([H])[H]
Zagreb
124
37 Flag
37
Chi 3 C
1.79015
Chi 3 P
9.30683
Chi V 0
13.213
Chi V 1
7.32537
Chi V 2
5.65829
C Count
18
Kappa 1
17.8112
Kappa 2
7.08692
Kappa 3
3.25443
Mol Log P
3.429740000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
85.28
Chi 3 Ch
0
Dipole X
-1.31348
Dipole Y
0.29089
Dipole Z
0.21164
Iac Mean
1.41299
In Ch Ikey
DZTRDRPCROOSOG-AWEZNQCLSA-N
Is Chiral
0
Tcm Name
贯众
Admet Bbb
-0.265
Chi V 3 C
0.7951
Chi V 3 P
4.2674
Es Sum D O
12.482
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
3
Hbd Count
2
Iac Total
57.9327
Jurs Rasa
0.72638
Jurs Rncg
0.18402
Jurs Rncs
7.13782
Jurs Rpcg
0.21525
Jurs Rpcs
1.45573
Jurs Rpsa
0.27361
Jurs Sasa
495.763
Jurs Tasa
360.116
Jurs Tpsa
135.647
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
89.2334
Shadow Xz
48.4692
Shadow Yz
27.6067
Shadow Nu
3.95986
Tcm Name2
DONG FANG JIA GUO JUE
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/贯众/Structure/Matteucinol.mol2
Reference
658, 1253
Chi V 3 Ch
0
Dipole Mag
1.36184
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
20.253
Es Sum Ss O
11.051
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.8309
Kappa 2 Am
5.86498
Kappa 3 Am
2.57632
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
7.278
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.459
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.199
Es Sum S Ch3
4.827
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-197.719
Jurs Dpsa 3
62.7553
Jurs Fnsa 1
0.6994
Jurs Fnsa 2
-1.36886
Jurs Fnsa 3
-0.10892
Jurs Fpsa 1
0.30059
Jurs Fpsa 2
0.23828
Jurs Fpsa 3
0.01766
Jurs Pnsa 1
346.741
Jurs Pnsa 2
-678.625
Jurs Pnsa 3
-53.9973
Jurs Ppsa 1
149.022
Jurs Ppsa 3
8.75793
Jurs Wnsa 1
171.901
Jurs Wnsa 2
-336.437
Jurs Wnsa 3
-26.7699
Jurs Wpsa 1
73.8794
Jurs Wpsa 3
4.34185
Num Pi Bonds
0
Tcm Name En
Dryopteris Crassirhizoma
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
0.135
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.458
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
3.571
Admet Ext Ppb
-1.10885
Drug Likeness
0.888
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
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
5
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
2.96737
Shadow Xyfrac
0.60372
Shadow Xzfrac
0.7625
Shadow Yzfrac
0.73961
Strain Energy
34.66
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
314.115
Molecular Sasa
503.257
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8655
Shadow Ylength
9.31614
Shadow Zlength
4.00656
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)OC)C)O
Molecular Savol
443.575
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.095948
Admet Solubility
-4.341
Canonical Smiles
CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)OC)C)O
Herb Alias Names
489-38-34'-Methylfarrerol(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-oneCHEMBL4164421CHEBI:76323(2S)-5,7-dihydroxy-4'-methoxy-6,8-dimethylflavanone(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-chromen-4-one4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-, (S)-DTXSID60964134
Minimized Energy
2.67
Molecular Weight
314.120
Molecular Volume
259.99
Molecular Weight
314.333
Num Macro Chains
0
Molecular Formula
C18H18O5
Molecular Formula
C18H18O5
Molecular Formula
C18H18O5
Num Rotatable Bonds
2
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
2
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.404
Admet Ext Hepatotoxic
0.318808
Admet Unknown Alog P98
0
Molecular Surface Area
317.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
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
0.251
Admet Ext Ppb Applicability#Md
10.2592
Fda Maximum Daily Dose (Fdamdd)
0.425
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.8931
Admet Ext Ppb Applicability#Mdpvalue
0.830022
Molecular Fractional Polar Surface Area
0.239
Admet Ext Hepatotoxic Applicability#Md
12.2733
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003708
Admet Ext Hepatotoxic Applicability#Mdpvalue
5.1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.888