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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7718
- Core Entity Id
- 11757
- Source Entity Count
- 1
- Preferred Name
- 6-isopentenyloxyisobergapten
- Name En
- Pubchem Id
- 3084412
- Smiles Canonical
- CC(=CCOC1=C(C2=C(C3=C1OC=C3)OC(=O)C=C2)OC)C
- Molecular Formula
- C17H16O5
- Molecular Weight
- 300.3100
- Inchikey
- QYROBYWPUVLPTM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15(19-3)11-4-5-13(18)22-14(11)12-7-9-20-16(12)17/h4-7,9H,8H2,1-3H3
- Isomeric Smiles
- CC(=CCOC1=C(C2=C(C3=C1OC=C3)OC(=O)C=C2)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8928
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5400
- Polar Surface Area
- 57.9000
- Molecular Volume
- 236.6600
- Alogp
- 3.6360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Isopentenyloxyisobergapten
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-Isopentenyloxyisobergapten
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-isopentenyloxyisobergapten
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-isopentenyloxyisobergapten
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-isopentenyloxyisobergapten
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
24099-29-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
24099-29-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Furo(2,3-h)-1-benzopyran-2-one, 5-methoxy-6-((3-methyl-2-butenyl)oxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Furo(2,3-h)-1-benzopyran-2-one, 5-methoxy-6-((3-methyl-2-butenyl)oxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methoxy-6-((3-methylbut-2-en-1-yl)oxy)-2H-furo[2,3-h]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxy-6-((3-methylbut-2-en-1-yl)oxy)-2H-furo[2,3-h]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methoxy-6-(3-methylbut-2-enoxy)furo[2,3-h]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxy-6-(3-methylbut-2-enoxy)furo[2,3-h]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50178824
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50178824
Role
alias
Source
itcmdb_public
Preferred
No
Name
永宁独活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YONG NING DU HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yungning Cowparsnip
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
24099-29-42H-Furo(2,3-h)-1-benzopyran-2-one, 5-methoxy-6-((3-methyl-2-butenyl)oxy)-5-Methoxy-6-((3-methylbut-2-en-1-yl)oxy)-2H-furo[2,3-h]chromen-2-one5-methoxy-6-(3-methylbut-2-enoxy)furo[2,3-h]chromen-2-oneDTXSID50178824永宁独活YONG NING DU HUOYungning Cowparsnip
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012478
Npass
NPC190924
Tcmid
11586
Sym Map
SMIT21863
Pub Chem
3084412
Tcmbank
TCMBANKIN030274TCMBANKIN053194
Etcm Ingredient
6-Isopentenyloxyisobergapten
Itcmdb Generated
ITX-INGREDIENT-45DF3350CE9CITX-INGREDIENT-4B2101B4A2C2ITX-INGREDIENT-7D40E18446C0
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.00488
Jx
2.08019
Jy
2.21035
Bic
0.80097
Cic
0.45454
Phi
3.93604
Sic
0.89807
Log D
3.636
Sc 0
22
Sc 1
24
Sc 2
34
Type
Other ingredients
Alog P
3.636
Chi 0
15.6899
Chi 1
10.6134
Chi 2
9.56525
In Ch I
InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15(19-3)11-4-5-13(18)22-14(11)12-7-9-20-16(12)17/h4-7,9H,8H2,1-3H3
Mol Wt
300.3100000000001
Pmi X
163.941
Energy
73.58
Sc 3 C
8
Sc 3 P
47
Smiles
CC(=CCOC1=C(C2=C(C3=C1OC=C3)OC(=O)C=C2)OC)C
Zagreb
116
Chi 3 C
1.51341
Chi 3 P
7.83224
Chi V 0
12.6351
Chi V 1
6.88698
Chi V 2
5.11548
Kappa 1
16.8438
Kappa 2
7.26643
Kappa 3
3.44047
Mol Log P
3.892800000000004
Sc 3 Ch
0
Version
v2
Alog P Mr
82.509
Chi 3 Ch
0
Dipole X
6.38336
Dipole Y
1.50867
Dipole Z
-0.04203
Iac Mean
1.42959
In Ch Ikey
QYROBYWPUVLPTM-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
永宁独活
Admet Bbb
0.073
Chi V 3 C
0.68524
Chi V 3 P
3.32367
Es Sum D O
11.503
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
5
Hbd Count
0
Iac Total
54.3247
Jurs Rasa
0.7615
Jurs Rncg
0.18927
Jurs Rncs
1.50075
Jurs Rpcg
0.28212
Jurs Rpcs
2.65744
Jurs Rpsa
0.23849
Jurs Sasa
477.974
Jurs Tasa
363.98
Jurs Tpsa
113.994
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
86.1463
Shadow Xz
48.1671
Shadow Yz
30.7968
Shadow Nu
3.44209
Tcm Name2
YONG NING DU HUO
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/4487.mol2
Reference
541
Chi V 3 Ch
0
Dipole Mag
6.55936
Es Sum Aa N
0
Es Sum Aa O
5.509
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
16.609
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.7158
Kappa 2 Am
5.88433
Kappa 3 Am
2.64874
Num Hdonors
0
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
3.275
Es Sum Aa Nh
0
Es Sum Aaa C
1.182
Es Sum Aas C
2.093
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.986
Es Sum Dss C
0.733
Es Sum S Ch3
5.54
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-121.965
Jurs Dpsa 3
50.2622
Jurs Fnsa 1
0.62758
Jurs Fnsa 2
-1.14646
Jurs Fnsa 3
-0.08107
Jurs Fpsa 1
0.37241
Jurs Fpsa 2
0.38344
Jurs Fpsa 3
0.02409
Jurs Pnsa 1
299.969
Jurs Pnsa 2
-547.976
Jurs Pnsa 3
-38.7454
Jurs Ppsa 1
178.005
Jurs Ppsa 3
11.5167
Jurs Wnsa 1
143.378
Jurs Wnsa 2
-261.918
Jurs Wnsa 3
-18.5193
Jurs Wpsa 1
85.0817
Jurs Wpsa 3
5.5047
Num Pi Bonds
0
Tcm Name En
Yungning Cowparsnip
Admet Psa 2 D
56.645
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
0
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.399
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
0
Admet Alog P98
3.636
Admet Ext Ppb
-1.92343
Drug Likeness
0.54
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
3
Es Count Dss C
2
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
16
Num Ring Bonds
15
Organic Count
22
Rad Of Gyration
3.20444
Shadow Xyfrac
0.5852
Shadow Xzfrac
0.69899
Shadow Yzfrac
0.7201
Strain Energy
27.1
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
300.1
Molecular Sasa
499.622
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.401
Shadow Ylength
9.55831
Shadow Zlength
4.47431
Admet Bbb Level
1
Isomeric Smiles
CC(=CCOC1=C(C2=C(C3=C1OC=C3)OC(=O)C=C2)OC)C
Molecular Savol
442.326
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.60822
Admet Solubility
-4.961
Canonical Smiles
CC(=CCOC1=C(C2=C(C3=C1OC=C3)OC(=O)C=C2)OC)C
Herb Alias Names
24099-29-42H-Furo(2,3-h)-1-benzopyran-2-one, 5-methoxy-6-((3-methyl-2-butenyl)oxy)-5-methoxy-6-(3-methylbut-2-enoxy)furo[2,3-h]chromen-2-oneDTXSID501788245-Methoxy-6-((3-methylbut-2-en-1-yl)oxy)-2H-furo[2,3-h]chromen-2-one
Minimized Energy
46.48
Molecular Weight
300.100
Molecular Volume
236.66
Molecular Weight
300.3 g/mol
Num Macro Chains
0
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Num Rotatable Bonds
4
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
78.3214
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.308
Admet Ext Hepatotoxic
-1.60773
Admet Unknown Alog P98
0
Molecular Surface Area
308.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
57.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.156
Admet Ext Ppb Applicability#Md
12.6203
Fda Maximum Daily Dose (Fdamdd)
0.038
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.9359
Admet Ext Ppb Applicability#Mdpvalue
0.018877
Molecular Fractional Polar Surface Area
0.187
Admet Ext Hepatotoxic Applicability#Md
12.552
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000015
Quantitative Estimate Of Drug Likeness（Qed）
0.540