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Herb: 5Ingredient: 1Target: 13Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15323
- Core Entity Id
- 20199
- Source Entity Count
- 1
- Preferred Name
- Coumurrayin
- Name En
- Pubchem Id
- 176911
- Smiles Canonical
- CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C
- Molecular Formula
- C16H18O4
- Molecular Weight
- 274.3160
- Inchikey
- CPXPWRXPEOMRNV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5,7-9H,6H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C
- Cas Id
- 17245-25-9
- Ob Score
- 31.5639
- Mol Logp
- 3.3189
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6340
- Polar Surface Area
- 44.7600
- Molecular Volume
- 226.7200
- Alogp
- 3.7230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coumurrayin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Coumurrayin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coumurrayin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coumurrayin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coumurrayin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
17245-25-9
Role
alias
Source
TCMBank
Preferred
No
Name
17245-25-9
Role
alias
Source
HERB_v2
Preferred
No
Name
17245-25-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 5,7-dimethoxy-8-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 5,7-dimethoxy-8-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dimethoxy-8-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dimethoxy-8-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dimethoxy-8-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dimethoxy-8-(3-methylbut-2-enyl)coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948534
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948534
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50008742
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50008742
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3235998
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3235998
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumarin, 5,7-dimethoxy-8-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumarin, 5,7-dimethoxy-8-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30938160
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30938160
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16341040
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16341040
Role
alias
Source
HERB_v2
Preferred
No
Name
coumurrayin
Role
alias
Source
TCMBank
Preferred
No
Name
九里香;云前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIU LI XIANG;YUN QIAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Jasminorange;Yun Hogfennel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17245-25-92H-1-Benzopyran-2-one, 5,7-dimethoxy-8-(3-methyl-2-butenyl)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-chromenone5,7-dimethoxy-8-(3-methylbut-2-enyl)chromen-2-one5,7-dimethoxy-8-(3-methylbut-2-enyl)coumarinAKOS032948534BDBM50008742CHEMBL3235998Coumarin, 5,7-dimethoxy-8-(3-methyl-2-butenyl)-DTXSID30938160SCHEMBL16341040九里香;云前胡JIU LI XIANG;YUN QIAN HUCommon Jasminorange;Yun Hogfennel
Cross References
Trusted external identifiers retained for this final record.
Cas
17245-25-9
Herb
HBIN021623
Npass
NPC73413
Tcmid
4193
Tcmsp
MOL013097
Sym Map
SMIT13794
Pub Chem
176911
Tcmbank
TCMBANKIN023145TCMBANKIN053660
Etcm Ingredient
Coumurrayin
Itcmdb Generated
ITX-INGREDIENT-356E852059C8ITX-INGREDIENT-409C3315B5C0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72192
Jx
2.51939
Jy
2.6494
Bic
0.78275
Cic
0.59999
Phi
4.49482
Sic
0.86117
Log D
3.723
Sc 0
20
Sc 1
21
Sc 2
29
Type
Other ingredients
Alog P
3.723
Chi 0
14.6983
Chi 1
9.56207
Chi 2
8.45334
In Ch I
InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5,7-9H,6H2,1-4H3
Mol Wt
274.316
Pmi X
188.381
Cas Id
17245-25-9
Energy
18.87
Sc 3 C
7
Sc 3 P
38
Smiles
CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C
Zagreb
100
Chi 3 C
1.4385
Chi 3 P
6.70982
Chi V 0
12.1495
Chi V 1
6.37562
Chi V 2
4.74247
Kappa 1
16.3719
Kappa 2
7.31985
Kappa 3
3.8144
Mol Log P
3.318900000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
78.792
Chi 3 Ch
0
Dipole X
-3.73601
Dipole Y
3.77596
Dipole Z
-0.00015
Iac Mean
1.37796
In Ch Ikey
CPXPWRXPEOMRNV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
31.56385231.5638521231.564
Suppress
0
Tcm Name
九里香;云前胡
Admet Bbb
0.299
Chi V 3 C
0.66622
Chi V 3 P
3.08678
Es Sum D O
11.509
Es Sum T N
0
E Adj Equ
247.661
E Adj Mag
339.763
Hba Count
4
Hbd Count
0
Iac Total
52.3626
Jurs Rasa
0.79597
Jurs Rncg
0.22802
Jurs Rncs
1.61253
Jurs Rpcg
0.40739
Jurs Rpcs
3.83746
Jurs Rpsa
0.20402
Jurs Sasa
471.54
Jurs Tasa
375.332
Jurs Tpsa
96.2079
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
81.7219
Shadow Xz
34.4934
Shadow Yz
29.8135
Shadow Nu
3.61438
Tcm Name2
JIU LI XIANG;YUN QIAN HU
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/1697.mol2
Reference
6, 11, 177
Chi V 3 Ch
0
Dipole Mag
5.31183
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
16.094
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.6548
Kappa 2 Am
6.13426
Kappa 3 Am
3.0645
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
1.815
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.418
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.17
Es Sum Dss C
0.806
Es Sum S Ch3
7.213
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-78.818
Jurs Dpsa 3
43.3072
Jurs Fnsa 1
0.58357
Jurs Fnsa 2
-0.89278
Jurs Fnsa 3
-0.06982
Jurs Fpsa 1
0.41642
Jurs Fpsa 2
0.2969
Jurs Fpsa 3
0.02202
Jurs Pnsa 1
275.179
Jurs Pnsa 2
-420.981
Jurs Pnsa 3
-32.9209
Jurs Ppsa 1
196.361
Jurs Ppsa 3
10.3863
Jurs Wnsa 1
129.758
Jurs Wnsa 2
-198.509
Jurs Wnsa 3
-15.5235
Jurs Wpsa 1
92.5919
Jurs Wpsa 3
4.89753
Num Pi Bonds
0
Tcm Name En
Common Jasminorange;Yun Hogfennel
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
0.637
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
3.723
Admet Ext Ppb
1.91592
Drug Likeness
0.634
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
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
18
Num Ring Bonds
11
Organic Count
20
Rad Of Gyration
2.74586
Shadow Xyfrac
0.61436
Shadow Xzfrac
0.82526
Shadow Yzfrac
0.8101
Strain Energy
19.46
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
274.121
Molecular Sasa
485.128
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.291
Shadow Ylength
10.8223
Shadow Zlength
3.40058
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C
Molecular Savol
425.909
Molecule Weight
274.34
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.082604
Admet Solubility
-4.647
Canonical Smiles
CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C
Herb Alias Names
17245-25-95,7-dimethoxy-8-(3-methylbut-2-enyl)chromen-2-oneCHEMBL3235998Coumarin, 5,7-dimethoxy-8-(3-methyl-2-butenyl)-2H-1-Benzopyran-2-one, 5,7-dimethoxy-8-(3-methyl-2-butenyl)-Coumarin, 5,7-dimethoxy-8-(3-methyl-2-butenyl)-SCHEMBL16341040DTXSID30938160BDBM50008742AKOS032948534
Minimized Energy
-0.59
Molecular Weight
274.120
Molecular Volume
226.72
Molecular Weight
274.31
Num Macro Chains
0
Molecular Formula
C16H18O4
Molecular Formula
C16H18O4
Molecular Formula
C16H18O4
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.02
Admet Ext Hepatotoxic
-0.774312
Admet Unknown Alog P98
0
Molecular Surface Area
301.47
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
0.126
Admet Ext Ppb Applicability#Md
10.951
Fda Maximum Daily Dose (Fdamdd)
0.037
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.4448
Admet Ext Ppb Applicability#Mdpvalue
0.512398
Molecular Fractional Polar Surface Area
0.148
Admet Ext Hepatotoxic Applicability#Md
11.5961
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000786
Quantitative Estimate Of Drug Likeness（Qed）
0.634