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Herb: 3Ingredient: 1Target: 16Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12871
- Core Entity Id
- 17476
- Source Entity Count
- 1
- Preferred Name
- B-methylaseculetin
- Name En
- Pubchem Id
- 5319502
- Smiles Canonical
- CC1=CC(=O)OC2=CC(=C(C=C12)O)O
- Molecular Formula
- C10H8O4
- Molecular Weight
- 192.1700
- Inchikey
- KVOJTUXGYQVLAJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3
- Isomeric Smiles
- CC1=CC(=O)OC2=CC(=C(C=C12)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5126
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4900
- Polar Surface Area
- 66.7600
- Molecular Volume
- 140.6200
- Alogp
- 1.8620
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
B-Methylaseculetin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
B-Methylaseculetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
B-methylaseculetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
B-methylaseculetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
b-Methylaseculetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
b-methylaseculetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-Methyl-6,7-dihydroxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methyl-6,7-dihydroxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methylaesculetin
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylaesculetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methylesculetin
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylesculetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methylesculetol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylesculetol
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-84-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-84-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-DIHYDROXY-4-METHYLCOUMARIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-DIHYDROXY-4-METHYLCOUMARIN
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dihydroxy-4-methyl-2H-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dihydroxy-4-methyl-2H-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dihydroxy-4-methyl-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dihydroxy-4-methyl-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dihydroxy-4-methylchromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dihydroxy-4-methylchromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylesculetin
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylesculetin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-Methyl-6,7-dihydroxycoumarin4-Methylaesculetin4-Methylesculetin4-Methylesculetol529-84-06,7-DIHYDROXY-4-METHYLCOUMARIN6,7-Dihydroxy-4-methyl-2H-benzopyran-2-one6,7-Dihydroxy-4-methyl-2H-chromen-2-one6,7-dihydroxy-4-methylchromen-2-oneMethylesculetin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018688
Npass
NPC277021
Tcmid
25528
Sym Map
SMIT18895
Pub Chem
5319502
Tcmbank
TCMBANKIN043830
Etcm Ingredient
b-Methylaseculetin
Itcmdb Generated
ITX-INGREDIENT-F16BCC305430
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.182
Jx
2.54658
Jy
2.67309
Bic
0.73624
Cic
0.62534
Phi
1.96028
Sic
0.83575
Log D
1.852
Sc 0
14
Sc 1
15
Sc 2
22
Type
Other ingredients
Alog P
1.862
Chi 0
10.2925
Chi 1
6.57538
Chi 2
6.40376
In Ch I
InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3
Mol Wt
192.17
Pmi X
54.9554
Energy
17.63
Sc 3 C
6
Sc 3 P
28
Smiles
CC1=CC(=O)OC2=CC(=C(C=C12)O)O
Zagreb
74
Chi 3 C
1.29853
Chi 3 P
5.10556
Chi V 0
7.44297
Chi V 1
4.04163
Chi V 2
3.08552
Kappa 1
10.5155
Kappa 2
3.86776
Kappa 3
2.0204
Mol Log P
1.51262
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
49.293
Chi 3 Ch
0
Dipole X
4.74586
Dipole Y
-2.68274
Dipole Z
-0.00079
Iac Mean
1.49491
In Ch Ikey
KVOJTUXGYQVLAJ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-0.652
Chi V 3 C
0.45264
Chi V 3 P
2.0465
Es Sum D O
10.989
Es Sum T N
0
E Adj Equ
160.414
E Adj Mag
240.215
Hba Count
2
Hbd Count
2
Iac Total
32.8882
Jurs Rasa
0.48579
Jurs Rncg
0.26639
Jurs Rncs
12.7871
Jurs Rpcg
0.46825
Jurs Rpcs
4.63688
Jurs Rpsa
0.5142
Jurs Sasa
340.567
Jurs Tasa
165.445
Jurs Tpsa
175.122
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
53.6542
Shadow Xz
27.9359
Shadow Yz
20.983
Shadow Nu
3.00774
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/5475.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.45163
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
18.428
Es Sum Ss O
4.851
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.08023
Kappa 2 Am
3.02238
Kappa 3 Am
1.49474
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.585
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.352
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.332
Es Sum Dss C
0.228
Es Sum S Ch3
1.731
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-156.524
Jurs Dpsa 3
61.1287
Jurs Fnsa 1
0.72979
Jurs Fnsa 2
-0.98113
Jurs Fnsa 3
-0.16305
Jurs Fpsa 1
0.2702
Jurs Fpsa 2
0.16775
Jurs Fpsa 3
0.01644
Jurs Pnsa 1
248.546
Jurs Pnsa 2
-334.139
Jurs Pnsa 3
-55.5272
Jurs Ppsa 1
92.0215
Jurs Ppsa 3
5.60155
Jurs Wnsa 1
84.6466
Jurs Wnsa 2
-113.797
Jurs Wnsa 3
-18.9108
Jurs Wpsa 1
31.3395
Jurs Wpsa 3
1.9077
Num Pi Bonds
0
Admet Psa 2 D
67.861
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
1
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
4
Num H Donors
2
Admet Alog P98
1.862
Admet Ext Ppb
-5.41243
Drug Likeness
0.49
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
4
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
11
Organic Count
14
Rad Of Gyration
2.18226
Shadow Xyfrac
0.67067
Shadow Xzfrac
0.80341
Shadow Yzfrac
0.78888
Strain Energy
18.8
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
192.042
Molecular Sasa
344.653
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.2266
Shadow Ylength
7.82278
Shadow Zlength
3.40008
Admet Bbb Level
3
Isomeric Smiles
CC1=CC(=O)OC2=CC(=C(C=C12)O)O
Molecular Savol
307.375
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.33249
Admet Solubility
-2.261
Canonical Smiles
CC1=CC(=O)OC2=CC(=C(C=C12)O)O
Herb Alias Names
4-Methylesculetin529-84-06,7-DIHYDROXY-4-METHYLCOUMARIN6,7-Dihydroxy-4-methyl-2H-chromen-2-oneMethylesculetin4-Methylaesculetin4-Methylesculetol4-Methyl-6,7-dihydroxycoumarin6,7-dihydroxy-4-methylchromen-2-one6,7-Dihydroxy-4-methyl-2H-benzopyran-2-one
Minimized Energy
-1.17
Molecular Weight
192.040
Molecular Volume
140.62
Molecular Weight
192.168
Num Macro Chains
0
Molecular Formula
C10H8O4
Molecular Formula
C10H8O4
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.31
Admet Ext Hepatotoxic
-0.21665
Admet Unknown Alog P98
0
Molecular Surface Area
183.59
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
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.349
Admet Ext Ppb Applicability#Md
10.6443
Fda Maximum Daily Dose (Fdamdd)
0.906
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.1998
Admet Ext Ppb Applicability#Mdpvalue
0.668783
Molecular Fractional Polar Surface Area
0.363
Admet Ext Hepatotoxic Applicability#Md
9.97467
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001906
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.095053
Quantitative Estimate Of Drug Likeness（Qed）
0.490