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Herb: 4Ingredient: 1Target: 13Links: 17
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7745
- Core Entity Id
- 11789
- Source Entity Count
- 1
- Preferred Name
- 6-methoxy aurapten
- Name En
- Pubchem Id
- 5319406
- Smiles Canonical
- CC(=CCCC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)OC)C)C
- Molecular Formula
- C20H24O4
- Molecular Weight
- 328.4080
- Inchikey
- NLNMITFNBJXRRP-XNTDXEJSSA-N
- Inchi
- InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-19-13-17-16(12-18(19)22-4)8-9-20(21)24-17/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+
- Isomeric Smiles
- CC(=CCC/C(=C/COC1=C(C=C2C=CC(=O)OC2=C1)OC)/C)C
- Cas Id
- 28587-43-1
- Ob Score
- 31.2378
- Mol Logp
- 4.8731
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5370
- Polar Surface Area
- 44.7600
- Molecular Volume
- 276.8000
- Alogp
- 5.1590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Methoxy Aurapten
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-Methoxy aurapten
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-Methoxy aurapten
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-methoxy aurapten
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-methoxy aurapten
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-7-((3,7-Dimethyl-2,6-octadienyl)oxy)-6-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
28587-43-1
Role
alias
Source
HERB_v2
Preferred
No
Name
28587-43-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
28587-43-1
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-((3,7-dimethyl-2,6-octadienyl)oxy)-6-methoxy-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-6-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-6-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxyaurapten
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxyaurapten
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methoxy aurapten
Role
alias
Source
TCMBank
Preferred
No
Name
7-Geranyloxy-6-methoxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Geranyloxy-6-methoxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-O-Geranyl-esculetin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-O-Geranyl-esculetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-Geranylscopoletin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-O-Geranylscopoletin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxy-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2346913
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2346913
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2746
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2746
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL22922167
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL22922167
Role
alias
Source
itcmdb_public
Preferred
No
Name
枸橘核;远东九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU JU HE;YUAN DONG JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Trifoliate-orange Seed;Siamense Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-7-((3,7-Dimethyl-2,6-octadienyl)oxy)-6-methoxy-2H-1-benzopyran-2-one28587-43-12H-1-Benzopyran-2-one, 7-((3,7-dimethyl-2,6-octadienyl)oxy)-6-methoxy-, (E)-2H-1-Benzopyran-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-6-methoxy-6-Methoxyaurapten7-Geranyloxy-6-methoxycoumarin7-O-Geranyl-esculetin7-O-Geranylscopoletin7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxy-2-chromenone7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxy-coumarin7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-oneCHEMBL2346913HY-N2746SCHEMBL22922167枸橘核;远东九里香GOU JU HE;YUAN DONG JIU LI XIANGTrifoliate-orange Seed;Siamense Common Jasminorange
Cross References
Trusted external identifiers retained for this final record.
Cas
28587-43-1
Herb
HBIN012517
Npass
NPC241341
Tcmid
13839
Tcmsp
MOL013437
Sym Map
SMIT14085
Pub Chem
5319406
Tcmbank
TCMBANKIN016764TCMBANKIN054119
Etcm Ingredient
6-Methoxy aurapten
Itcmdb Generated
ITX-INGREDIENT-A6FBF54F2271ITX-INGREDIENT-E0D217E58445
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.77205
Jx
1.94472
Jy
2.03921
Bic
0.75441
Cic
0.8129
Phi
6.67045
Sic
0.8227
Log D
5.159
Sc 0
24
Sc 1
25
Sc 2
33
Type
Other ingredients
Alog P
5.159
Chi 0
17.5267
Chi 1
11.4904
Chi 2
10.199
In Ch I
InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-19-13-17-16(12-18(19)22-4)8-9-20(21)24-17/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+
Mol Wt
328.4080000000001
Pmi X
170.127
Cas Id
28587-43-1
Energy
21.85
Sc 3 C
7
Sc 3 P
39
Smiles
CC(=CCCC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)OC)C)C
Zagreb
116
Chi 3 C
1.65226
Chi 3 P
7.55431
Chi V 0
14.7184
Chi V 1
8.03032
Chi V 2
5.97695
Kappa 1
20.3136
Kappa 2
10.2222
Kappa 3
6.68244
Mol Log P
4.873100000000005
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
97.47
Chi 3 Ch
0
Dipole X
8.6641
Dipole Y
10.2956
Dipole Z
0.00056
Iac Mean
1.32501
In Ch Ikey
NLNMITFNBJXRRP-XNTDXEJSSA-N
Is Chiral
0
Ob Score
31.23776831.2377683531.238
Suppress
0
Tcm Name
枸橘核;远东九里香
Admet Bbb
0.743
Chi V 3 C
0.80102
Chi V 3 P
3.66748
Es Sum D O
11.347
Es Sum T N
0
E Adj Equ
304.062
E Adj Mag
398.93
Hba Count
4
Hbd Count
0
Iac Total
63.6005
Jurs Rasa
0.82116
Jurs Rncg
0.19488
Jurs Rncs
4.00923
Jurs Rpcg
0.39421
Jurs Rpcs
3.6181
Jurs Rpsa
0.17883
Jurs Sasa
577.368
Jurs Tasa
474.116
Jurs Tpsa
103.252
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
101.29
Shadow Xz
54.1577
Shadow Yz
29.6137
Shadow Nu
5.52857
Tcm Name2
GOU JU HE;YUAN DONG JIU LI XIANG
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/5357.mol2
Reference
6, 5255
Chi V 3 Ch
0
Dipole Mag
13.4561
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
0
Es Sum Ss O
16.346
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.3304
Kappa 2 Am
8.73363
Kappa 3 Am
5.54602
Num Hdonors
0
Num Chains
5
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
3.5
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.467
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.386
Es Sum Dss C
2.23
Es Sum S Ch3
7.894
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-262.901
Jurs Dpsa 3
50.6368
Jurs Fnsa 1
0.72767
Jurs Fnsa 2
-1.29407
Jurs Fnsa 3
-0.07235
Jurs Fpsa 1
0.27232
Jurs Fpsa 2
0.20064
Jurs Fpsa 3
0.01535
Jurs Pnsa 1
420.135
Jurs Pnsa 2
-747.149
Jurs Pnsa 3
-41.7697
Jurs Ppsa 1
157.234
Jurs Ppsa 3
8.86711
Jurs Wnsa 1
242.572
Jurs Wnsa 2
-431.38
Jurs Wnsa 3
-24.1165
Jurs Wpsa 1
90.7817
Jurs Wpsa 3
5.11958
Num Pi Bonds
0
Tcm Name En
Trifoliate-orange Seed;Siamense Common Jasminorange
Admet Psa 2 D
44.091
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
0
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.492
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
0
Admet Alog P98
5.159
Admet Ext Ppb
2.17412
Drug Likeness
0.537
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
4
Es Count Dss C
3
Es Count S Ch3
4
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
24
Num Ring Bonds
11
Organic Count
24
Rad Of Gyration
4.40419
Shadow Xyfrac
0.50155
Shadow Xzfrac
0.84678
Shadow Yzfrac
0.81069
Strain Energy
19.63
Es Count Ss Ch2
3
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
328.167
Molecular Sasa
575.536
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.804
Shadow Ylength
10.7398
Shadow Zlength
3.40124
Admet Bbb Level
0
Isomeric Smiles
CC(=CCC/C(=C/COC1=C(C=C2C=CC(=O)OC2=C1)OC)/C)C
Molecular Savol
502.791
Molecule Weight
328.44
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.886085
Admet Solubility
-5.571
Canonical Smiles
CC(=CCCC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)OC)C)C
Herb Alias Names
7-Geranyloxy-6-methoxycoumarin28587-43-17-O-Geranylscopoletin7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one2H-1-Benzopyran-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-6-methoxy-CHEMBL23469136-Methoxyaurapten7-O-Geranyl-esculetinSCHEMBL22922167HY-N2746
Minimized Energy
2.22
Molecular Weight
328.170
Molecular Volume
276.8
Molecular Weight
328.4
Num Macro Chains
0
Molecular Formula
C20H24O4
Molecular Formula
C20H24O4
Molecular Formula
C20H24O4
Num Rotatable Bonds
7
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.464
Admet Ext Hepatotoxic
-11.9273
Admet Unknown Alog P98
0
Molecular Surface Area
366.66
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
4
Molecular Polar Surface Area
44.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.107
Admet Ext Ppb Applicability#Md
11.6531
Fda Maximum Daily Dose (Fdamdd)
0.056
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.5835
Admet Ext Ppb Applicability#Mdpvalue
0.190719
Molecular Fractional Polar Surface Area
0.122
Admet Ext Hepatotoxic Applicability#Md
11.9454
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000006
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000202
Quantitative Estimate Of Drug Likeness（Qed）
0.537