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Herb: 1Ingredient: 1Target: 7Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23785
- Core Entity Id
- 29622
- Source Entity Count
- 1
- Preferred Name
- Khellol
- Name En
- Pubchem Id
- 164613
- Smiles Canonical
- COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO
- Molecular Formula
- C13H10O5
- Molecular Weight
- 246.2180
- Inchikey
- QBZKHNHPZMJJJI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H10O5/c1-16-13-8-2-3-17-10(8)5-11-12(13)9(15)4-7(6-14)18-11/h2-5,14H,6H2,1H3
- Isomeric Smiles
- COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO
- Cas Id
- 478-79-5
- Ob Score
- 68.3610
- Mol Logp
- 2.0401
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7490
- Polar Surface Area
- 68.9000
- Molecular Volume
- 178.3500
- Alogp
- 1.3000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Khellol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Khellol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Khellol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Khellol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Khellol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-methoxy-7-methylol-pyrano[3,2-f]benzofuran-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
478-79-5
Role
alias
Source
TCMBank
Preferred
No
Name
478-79-5
Role
alias
Source
HERB_v2
Preferred
No
Name
478-79-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-Furo(3,2-g)(1)benzopyran-5-one, 7-(hydroxymethyl)-4-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Furo(3,2-g)(1)benzopyran-5-one, 7-(hydroxymethyl)-4-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5H-Furo[3,2-g][1]benzopyran-5-one, 7-(hydroxymethyl)-4-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(Hydroxymethyl)-4-methoxy-5H-furo(3,2-g)(1)benzopyran-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(Hydroxymethyl)-4-methoxy-5H-furo(3,2-g)(1)benzopyran-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(Hydroxymethyl)-4-methoxy-5H-furo(3,2-g)(1)benzopyran-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-(hydroxymethyl)-4-methoxy-5-pyrano[3,2-f]benzofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
7-(hydroxymethyl)-4-methoxy-pyrano[3,2-f]benzofuran-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-(hydroxymethyl)-4-methoxypyrano[3,2-f][1]benzoxol-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
Chellol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chellol
Role
alias
Source
TCMBank
Preferred
No
Name
Chellol
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00197287
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00197287
Role
alias
Source
HERB_v2
Preferred
No
Name
QO1J4DA0RG
Role
alias
Source
HERB_v2
Preferred
No
Name
QO1J4DA0RG
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-QO1J4DA0RG
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-QO1J4DA0RG
Role
alias
Source
itcmdb_public
Preferred
No
Name
khellol
Role
alias
Source
TCMBank
Preferred
No
Name
野升麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE SHENG MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kamchatka Bugbane
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-methoxy-7-methylol-pyrano[3,2-f]benzofuran-5-one478-79-55H-Furo(3,2-g)(1)benzopyran-5-one, 7-(hydroxymethyl)-4-methoxy-5H-Furo[3,2-g][1]benzopyran-5-one, 7-(hydroxymethyl)-4-methoxy-7-(Hydroxymethyl)-4-methoxy-5H-furo(3,2-g)(1)benzopyran-5-one7-(hydroxymethyl)-4-methoxy-5-pyrano[3,2-f]benzofuranone7-(hydroxymethyl)-4-methoxy-pyrano[3,2-f]benzofuran-5-one7-(hydroxymethyl)-4-methoxypyrano[3,2-f][1]benzoxol-5-oneChellolDTXSID00197287QO1J4DA0RGUNII-QO1J4DA0RG野升麻YE SHENG MAKamchatka Bugbane
Cross References
Trusted external identifiers retained for this final record.
Cas
478-79-5
Herb
HBIN032171
Npass
NPC131063
Tcmid
12218
Tcmsp
MOL004060
Sym Map
SMIT06042
Tcm Id
23084
Pub Chem
164613
Tcmbank
TCMBANKIN018583TCMBANKIN052373
Etcm Ingredient
Khellol
Itcmdb Generated
ITX-INGREDIENT-990F416BCBABITX-INGREDIENT-08E20D60E9FB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.83659
Jx
2.19776
Jy
2.33361
Bic
0.80687
Cic
0.33333
Phi
2.51695
Sic
0.92006
Log D
1.3
Sc 0
18
Sc 1
20
Sc 2
29
Type
Other ingredients
Alog P
1.3
Chi 0
12.6983
Chi 1
8.74071
Chi 2
7.72303
In Ch I
InChI=1S/C13H10O5/c1-16-13-8-2-3-17-10(8)5-11-12(13)9(15)4-7(6-14)18-11/h2-5,14H,6H2,1H3
Mol Wt
246.2179999999999
Pmi X
115.065
Cas Id
478-79-5
Energy
68.49
Sc 3 C
7
Sc 3 P
42
Smiles
COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO
Zagreb
98
Chi 3 C
1.15643
Chi 3 P
6.95905
Chi V 0
9.59671
Chi V 1
5.36106
Chi V 2
3.85043
Kappa 1
13.005
Kappa 2
5.17479
Kappa 3
2.17687
Mol Log P
2.0401
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
64.03
Chi 3 Ch
0
Dipole X
-2.6181
Dipole Y
-0.59684
Dipole Z
0.00055
Iac Mean
1.48826
In Ch Ikey
QBZKHNHPZMJJJI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
68.36168.3612507468.361251
Suppress
0
Tcm Name
野升麻
Admet Bbb
-0.836
Chi V 3 C
0.4458
Chi V 3 P
2.81494
Es Sum D O
12.021
Es Sum T N
0
E Adj Equ
238.874
E Adj Mag
339.763
Hba Count
4
Hbd Count
1
Iac Total
41.6713
Jurs Rasa
0.68294
Jurs Rncg
0.23174
Jurs Rncs
11.2235
Jurs Rpcg
0.2169
Jurs Rpcs
1.624
Jurs Rpsa
0.31705
Jurs Sasa
395.387
Jurs Tasa
270.026
Jurs Tpsa
125.361
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
67.9493
Shadow Xz
32.5932
Shadow Yz
24.2102
Shadow Nu
3.43124
Tcm Name2
YE SHENG MA
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/4701.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.68526
Es Sum Aa N
0
Es Sum Aa O
5.277
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.033
Es Sum Ss O
10.692
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.1582
Kappa 2 Am
4.06026
Kappa 3 Am
1.60604
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.865
Es Sum Aa Nh
0
Es Sum Aaa C
1.284
Es Sum Aas C
1.114
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.26
Es Sum Dss C
-0.041
Es Sum S Ch3
1.486
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
84.7668
Jurs Dpsa 3
56.7032
Jurs Fnsa 1
0.3928
Jurs Fnsa 2
-0.66026
Jurs Fnsa 3
-0.1102
Jurs Fpsa 1
0.60719
Jurs Fpsa 2
0.54042
Jurs Fpsa 3
0.03321
Jurs Pnsa 1
155.31
Jurs Pnsa 2
-261.057
Jurs Pnsa 3
-43.5701
Jurs Ppsa 1
240.077
Jurs Ppsa 3
13.1331
Jurs Wnsa 1
61.4077
Jurs Wnsa 2
-103.219
Jurs Wnsa 3
-17.2271
Jurs Wpsa 1
94.9234
Jurs Wpsa 3
5.19264
Num Pi Bonds
0
Tcm Name En
Kamchatka Bugbane
Admet Psa 2 D
68.53
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.33
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
1
Admet Alog P98
1.3
Admet Ext Ppb
-4.35266
Drug Likeness
0.749
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
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
5
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.89063
Shadow Xyfrac
0.65235
Shadow Xzfrac
0.82109
Shadow Yzfrac
0.79753
Strain Energy
32.43
Es Count Ss Ch2
1
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
246.053
Molecular Sasa
410.477
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6706
Shadow Ylength
8.92501
Shadow Zlength
3.40127
Admet Bbb Level
3
Isomeric Smiles
COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO
Molecular Savol
365.99
Molecule Weight
246.23
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.47522
Admet Solubility
-2.643
Canonical Smiles
COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)CO
Herb Alias Names
Chellol478-79-5QO1J4DA0RG7-(Hydroxymethyl)-4-methoxy-5H-furo(3,2-g)(1)benzopyran-5-oneUNII-QO1J4DA0RG5H-Furo(3,2-g)(1)benzopyran-5-one, 7-(hydroxymethyl)-4-methoxy-5H-Furo[3,2-g][1]benzopyran-5-one, 7-(hydroxymethyl)-4-methoxy-7-(Hydroxymethyl)-4-methoxy-5H-furo[3,2-g][1]benzopyran-5-oneDTXSID00197287
Minimized Energy
36.06
Molecular Weight
246.050
Molecular Volume
178.35
Molecular Weight
246.22
Num Macro Chains
0
Molecular Formula
C13H10O5
Molecular Formula
C13H10O5
Molecular Formula
C13H10O5
Num Rotatable Bonds
2
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
107.792
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.412
Admet Ext Hepatotoxic
1.61717
Admet Unknown Alog P98
0
Molecular Surface Area
234.97
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
68.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.262
Admet Ext Ppb Applicability#Md
12.4226
Fda Maximum Daily Dose (Fdamdd)
0.106
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.2566
Admet Ext Ppb Applicability#Mdpvalue
0.033186
Molecular Fractional Polar Surface Area
0.293
Admet Ext Hepatotoxic Applicability#Md
12.7015
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000014
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000008
Quantitative Estimate Of Drug Likeness（Qed）
0.749