Relationship Network
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Herb: 4Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15033
- Core Entity Id
- 19874
- Source Entity Count
- 1
- Preferred Name
- Collinin
- Name En
- Pubchem Id
- 5316012
- Smiles Canonical
- CC(=CCCC(=CCOC1=C(C2=C(C=C1)C=CC(=O)O2)OC)C)C
- Molecular Formula
- C20H24O4
- Molecular Weight
- 328.4080
- Inchikey
- MJWGWXGEAHRWOV-NTCAYCPXSA-N
- Inchi
- InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)12-13-23-17-10-8-16-9-11-18(21)24-19(16)20(17)22-4/h6,8-12H,5,7,13H2,1-4H3/b15-12+
- Isomeric Smiles
- CC(=CCC/C(=C/COC1=C(C2=C(C=C1)C=CC(=O)O2)OC)/C)C
- Cas Id
- Ob Score
- 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
- 278.5100
- Alogp
- 5.1590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Collinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Collinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Collinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
collinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
34465-83-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
34465-83-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-8-methoxy-2h-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-8-methoxy-2h-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-8-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-8-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL306908
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL306908
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8388
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8388
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC31870
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC31870
Role
alias
Source
itcmdb_public
Preferred
No
Name
青椒;山丘巨盘木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QING JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peppertree Pricklyash ;Hill Flindersia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
34465-83-37-[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-8-methoxy-2h-chromen-2-one7-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-8-methoxy-2H-1-benzopyran-2-oneCHEMBL306908HY-N8388NSC31870青椒;山丘巨盘木QING JIAOPeppertree Pricklyash ;Hill Flindersia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021282
Npass
NPC19242
Tcmid
3926
Tcm Id
172612107224593
Pub Chem
5316012
Tcmbank
TCMBANKIN010010TCMBANKIN055479
Etcm Ingredient
Collinin
Itcmdb Generated
ITX-INGREDIENT-1E1CDD0D7B40ITX-INGREDIENT-2AD8267DA371
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88684
Jx
1.95549
Jy
2.05177
Bic
0.77736
Cic
0.69812
Phi
6.67045
Sic
0.84773
Log D
5.159
Sc 0
24
Sc 1
25
Sc 2
33
Alog P
5.159
Chi 0
17.5267
Chi 1
11.5072
Chi 2
10.1125
In Ch I
InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)12-13-23-17-10-8-16-9-11-18(21)24-19(16)20(17)22-4/h6,8-12H,5,7,13H2,1-4H3/b15-12+
Mol Wt
328.4080000000001
Pmi X
102.352
Energy
32.28
Sc 3 C
7
Sc 3 P
40
Smiles
CC(=CCCC(=CCOC1=C(C2=C(C=C1)C=CC(=O)O2)OC)C)C
Zagreb
116
Chi 3 C
1.59109
Chi 3 P
7.59561
Chi V 0
14.7184
Chi V 1
8.03631
Chi V 2
5.95136
Kappa 1
20.3136
Kappa 2
10.2222
Kappa 3
6.35249
Mol Log P
4.873100000000005
Sc 3 Ch
0
Alog P Mr
97.47
Chi 3 Ch
0
Dipole X
10.3248
Dipole Y
10.9811
Dipole Z
0.00014
Iac Mean
1.32501
In Ch Ikey
MJWGWXGEAHRWOV-NTCAYCPXSA-N
Is Chiral
0
Tcm Name
青椒;山丘巨盘木
Admet Bbb
0.743
Chi V 3 C
0.78523
Chi V 3 P
3.67412
Es Sum D O
11.437
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
0.85106
Jurs Rncg
0.18783
Jurs Rncs
0.92578
Jurs Rpcg
0.36517
Jurs Rpcs
3.52793
Jurs Rpsa
0.14893
Jurs Sasa
565.596
Jurs Tasa
481.362
Jurs Tpsa
84.2348
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
100.445
Shadow Xz
55.5009
Shadow Yz
22.6902
Shadow Nu
5.64498
Tcm Name2
QING JIAO
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/1563.mol2
Reference
1098, 1521
Chi V 3 Ch
0
Dipole Mag
15.0727
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
16.416
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.3304
Kappa 2 Am
8.73363
Kappa 3 Am
5.25789
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
3.675
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.215
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
2.202
Es Sum S Ch3
7.84
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-295.087
Jurs Dpsa 3
46.7525
Jurs Fnsa 1
0.76086
Jurs Fnsa 2
-1.39363
Jurs Fnsa 3
-0.0666
Jurs Fpsa 1
0.23913
Jurs Fpsa 2
0.19026
Jurs Fpsa 3
0.01606
Jurs Pnsa 1
430.342
Jurs Pnsa 2
-788.228
Jurs Pnsa 3
-37.6686
Jurs Ppsa 1
135.255
Jurs Ppsa 3
9.08398
Jurs Wnsa 1
243.4
Jurs Wnsa 2
-445.819
Jurs Wnsa 3
-21.3052
Jurs Wpsa 1
76.4996
Jurs Wpsa 3
5.13787
Num Pi Bonds
0
Tcm Name En
Peppertree Pricklyash ;Hill Flindersia*
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
0.696825
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
4.39708
Shadow Xyfrac
0.62209
Shadow Xzfrac
0.85011
Shadow Yzfrac
0.79328
Strain Energy
23.7
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
19.1974
Shadow Ylength
8.41066
Shadow Zlength
3.40079
Admet Bbb Level
0
Isomeric Smiles
CC(=CCC/C(=C/COC1=C(C2=C(C=C1)C=CC(=O)O2)OC)/C)C
Molecular Savol
502.791
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.33868
Admet Solubility
-5.577
Canonical Smiles
CC(=CCCC(=CCOC1=C(C2=C(C=C1)C=CC(=O)O2)OC)C)C
Herb Alias Names
34465-83-3NSC318707-[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one7-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-8-methoxy-2H-1-benzopyran-2-one7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-8-methoxy-2h-chromen-2-one7-((2E)-3,7-dimethylocta-2,6-dienoxy)-8-methoxychromen-2-oneCHEMBL306908HY-N8388NSC-31870
Minimized Energy
8.58
Molecular Weight
328.170
Molecular Volume
278.51
Molecular Weight
328.4 g/mol
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
-5.427
Admet Ext Hepatotoxic
-12.4489
Admet Unknown Alog P98
0
Molecular Surface Area
366.62
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
11.2491
Fda Maximum Daily Dose (Fdamdd)
0.021
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.1785
Admet Ext Ppb Applicability#Mdpvalue
0.360403
Molecular Fractional Polar Surface Area
0.122
Admet Ext Hepatotoxic Applicability#Md
11.2669
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000199
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002563
Quantitative Estimate Of Drug Likeness（Qed）
0.537