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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10603
- Core Entity Id
- 14948
- Source Entity Count
- 1
- Preferred Name
- Ammiol
- Name En
- Pubchem Id
- 621572
- Smiles Canonical
- COC1=C2C(=O)C=C(OC2=C(C3=C1C=CO3)OC)CO
- Molecular Formula
- C14H12O6
- Molecular Weight
- 276.2440
- Inchikey
- XSKZZVYURGCOGM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H12O6/c1-17-11-8-3-4-19-12(8)14(18-2)13-10(11)9(16)5-7(6-15)20-13/h3-5,15H,6H2,1-2H3
- Isomeric Smiles
- COC1=C2C(=O)C=C(OC2=C(C3=C1C=CO3)OC)CO
- Cas Id
- 668-10-0
- Ob Score
- 26.1720
- Mol Logp
- 2.0487
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7880
- Polar Surface Area
- 78.1300
- Molecular Volume
- 205.7900
- Alogp
- 1.2840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ammiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ammiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ammiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ammiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ammiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,9-dimethoxy-7-methylol-pyrano[3,2-f]benzofuran-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
5H-Furo(3,2-g)(1)benzopyran-5-one, 7-(hydroxymethyl)-4,9-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Furo[3,2-g][1]benzopyran-5-one, 7-(hydroxymethyl)-4,9-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-Furo[3,2-g][1]benzopyran-5-one, 7-(hydroxymethyl)-4,9-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
668-10-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
668-10-0
Role
alias
Source
HERB_v2
Preferred
No
Name
668-10-0
Role
alias
Source
TCMBank
Preferred
No
Name
6R2E7CX8FG
Role
alias
Source
itcmdb_public
Preferred
No
Name
6R2E7CX8FG
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(Hydroxymethyl)-4,9-dimethoxy-5H-furo(3,2-g)(1)benzopyran-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(Hydroxymethyl)-4,9-dimethoxy-5H-furo(3,2-g)(1)benzopyran-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-(Hydroxymethyl)-4,9-dimethoxy-5H-furo(3,2-g)(1)benzopyran-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(hydroxymethyl)-4,9-dimethoxy-5-pyrano[3,2-f]benzofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
7-(hydroxymethyl)-4,9-dimethoxy-pyrano[3,2-f][1]benzoxol-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-(hydroxymethyl)-4,9-dimethoxy-pyrano[3,2-f]benzofuran-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID40139409
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID40139409
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10216918
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10216918
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10885786
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10885786
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-6R2E7CX8FG
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6R2E7CX8FG
Role
alias
Source
itcmdb_public
Preferred
No
Name
ammiol
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.
4,9-dimethoxy-7-methylol-pyrano[3,2-f]benzofuran-5-one5H-Furo(3,2-g)(1)benzopyran-5-one, 7-(hydroxymethyl)-4,9-dimethoxy-5H-Furo[3,2-g][1]benzopyran-5-one, 7-(hydroxymethyl)-4,9-dimethoxy-668-10-06R2E7CX8FG7-(Hydroxymethyl)-4,9-dimethoxy-5H-furo(3,2-g)(1)benzopyran-5-one7-(hydroxymethyl)-4,9-dimethoxy-5-pyrano[3,2-f]benzofuranone7-(hydroxymethyl)-4,9-dimethoxy-pyrano[3,2-f][1]benzoxol-5-one7-(hydroxymethyl)-4,9-dimethoxy-pyrano[3,2-f]benzofuran-5-oneDTXCID40139409DTXSID10216918SCHEMBL10885786UNII-6R2E7CX8FG野升麻YE SHENG MAKamchatka Bugbane
Cross References
Trusted external identifiers retained for this final record.
Cas
668-10-0
Herb
HBIN015868
Npass
NPC229049
Tcmid
1066
Tcmsp
MOL004034
Sym Map
SMIT06019
Pub Chem
621572
Tcmbank
TCMBANKIN003904TCMBANKIN052369
Etcm Ingredient
Ammiol
Itcmdb Generated
ITX-INGREDIENT-4CBB468587F8ITX-INGREDIENT-6456E84A8A5B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.54643
Jx
2.26963
Jy
2.43039
Bic
0.73002
Cic
0.77548
Phi
3.1503
Sic
0.82056
Log D
1.284
Sc 0
20
Sc 1
22
Sc 2
32
Type
Other ingredients
Alog P
1.284
Chi 0
14.2757
Chi 1
9.70623
Chi 2
8.36698
In Ch I
InChI=1S/C14H12O6/c1-17-11-8-3-4-19-12(8)14(18-2)13-10(11)9(16)5-7(6-15)20-13/h3-5,15H,6H2,1-2H3
Mol Wt
276.244
Pmi X
168.86
Cas Id
668-10-0
Energy
69.55
Sc 3 C
8
Sc 3 P
48
Smiles
COC1=C2C(=O)C=C(OC2=C(C3=C1C=CO3)OC)CO
Zagreb
108
Chi 3 C
1.23135
Chi 3 P
7.7513
Chi V 0
10.9276
Chi V 1
5.89608
Chi V 2
4.16909
Kappa 1
14.9174
Kappa 2
6.01171
Kappa 3
2.39062
Mol Log P
2.0487
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
70.493
Chi 3 Ch
0
Dipole X
-3.27136
Dipole Y
-1.71593
Dipole Z
0.00096
Iac Mean
1.50524
In Ch Ikey
XSKZZVYURGCOGM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
26.17226.17218626.17218612
Suppress
0
Tcm Name
野升麻
Admet Bbb
-0.983
Chi V 3 C
0.48105
Chi V 3 P
3.11215
Es Sum D O
12.234
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
5
Hbd Count
1
Iac Total
48.1677
Jurs Rasa
0.71743
Jurs Rncg
0.19291
Jurs Rncs
9.01203
Jurs Rpcg
0.17007
Jurs Rpcs
1.27338
Jurs Rpsa
0.28256
Jurs Sasa
426.204
Jurs Tasa
305.772
Jurs Tpsa
120.432
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
76.6941
Shadow Xz
33.0595
Shadow Yz
30.5832
Shadow Nu
3.44943
Tcm Name2
YE SHENG MA
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/381.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.69407
Es Sum Aa N
0
Es Sum Aa O
5.374
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.156
Es Sum Ss O
16.123
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.0145
Kappa 2 Am
4.84122
Kappa 3 Am
1.81743
Num Hdonors
1
Num Chains
4
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
3.168
Es Sum Aa Nh
0
Es Sum Aaa C
1.051
Es Sum Aas C
1.12
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.232
Es Sum Dss C
-0.165
Es Sum S Ch3
2.918
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
127.374
Jurs Dpsa 3
59.3147
Jurs Fnsa 1
0.35057
Jurs Fnsa 2
-0.7079
Jurs Fnsa 3
-0.09902
Jurs Fpsa 1
0.64942
Jurs Fpsa 2
0.73755
Jurs Fpsa 3
0.04014
Jurs Pnsa 1
149.415
Jurs Pnsa 2
-301.707
Jurs Pnsa 3
-42.2026
Jurs Ppsa 1
276.789
Jurs Ppsa 3
17.112
Jurs Wnsa 1
63.6815
Jurs Wnsa 2
-128.589
Jurs Wnsa 3
-17.987
Jurs Wpsa 1
117.969
Jurs Wpsa 3
7.29322
Num Pi Bonds
0
Tcm Name En
Kamchatka Bugbane
Admet Psa 2 D
77.46
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.383
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
6
Num H Donors
1
Admet Alog P98
1.284
Admet Ext Ppb
-6.09162
Drug Likeness
0.788
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
2
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
2
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
12
Num Ring Bonds
15
Organic Count
20
Rad Of Gyration
2.87178
Shadow Xyfrac
0.5914
Shadow Xzfrac
0.82768
Shadow Yzfrac
0.81349
Strain Energy
32.08
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
276.063
Molecular Sasa
446.663
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7379
Shadow Ylength
11.0481
Shadow Zlength
3.40284
Admet Bbb Level
3
Isomeric Smiles
COC1=C2C(=O)C=C(OC2=C(C3=C1C=CO3)OC)CO
Molecular Savol
396.809
Molecule Weight
276.26
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.09382
Admet Solubility
-2.731
Canonical Smiles
COC1=C2C(=O)C=C(OC2=C(C3=C1C=CO3)OC)CO
Herb Alias Names
6R2E7CX8FGUNII-6R2E7CX8FG668-10-05H-Furo(3,2-g)(1)benzopyran-5-one, 7-(hydroxymethyl)-4,9-dimethoxy-DTXSID102169187-(Hydroxymethyl)-4,9-dimethoxy-5H-furo(3,2-g)(1)benzopyran-5-one5H-Furo[3,2-g][1]benzopyran-5-one, 7-(hydroxymethyl)-4,9-dimethoxy-SCHEMBL10885786DTXCID40139409
Minimized Energy
37.47
Molecular Weight
276.060
Molecular Volume
205.79
Molecular Weight
276.24
Num Macro Chains
0
Molecular Formula
C14H12O6
Molecular Formula
C14H12O6
Molecular Formula
C14H12O6
Num Rotatable Bonds
3
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
113.823
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.383
Admet Ext Hepatotoxic
0.994451
Admet Unknown Alog P98
0
Molecular Surface Area
270.3
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
6
Molecular Polar Surface Area
78.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.254
Admet Ext Ppb Applicability#Md
12.4101
Fda Maximum Daily Dose (Fdamdd)
0.027
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.4558
Admet Ext Ppb Applicability#Mdpvalue
0.034331
Molecular Fractional Polar Surface Area
0.289
Admet Ext Hepatotoxic Applicability#Md
12.5734
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000008
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000013
Quantitative Estimate Of Drug Likeness（Qed）
0.788