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Herb: 2Ingredient: 1Target: 11Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28608
- Core Entity Id
- 34984
- Source Entity Count
- 1
- Preferred Name
- O-prenyl-umbelliferone
- Name En
- Pubchem Id
- 320362
- Smiles Canonical
- CC(C)=CCOc1ccc2ccc(=O)oc2c1
- Molecular Formula
- C14H14O3
- Molecular Weight
- 230.2590
- Inchikey
- SMHJTSOVVRGDEO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H14O3/c1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h3-7,9H,8H2,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.3480
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 35.5300
- Molecular Volume
- 184.8700
- Alogp
- 3.3480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
O-Prenyl-Umbelliferone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
O-prenyl-umbelliferone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
O-prenyl-umbelliferone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
o-prenylumbelliferone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
o-prenylumbelliferone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苦蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora flavescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Dimethylallylumbelliferone, 0-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
DIMETHYLALLYLUMBELLIFERONE, 0-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dimethylallylumbelliferone,0-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10387-50-5
Role
alias
Source
TCMBank
Preferred
No
Name
7-((3-Methylbut-2-en-1-yl)oxy)-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(3-Methyl-2-butenyloxy) coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-(3-methylbut-2-enoxy)-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-(3-methylbut-2-enoxy)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(3-methylbut-2-enoxy)coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-O-Prenylumbelliferone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Prenyloxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Prenylumbelliferone
Role
alias
Source
HERB_v2
Preferred
No
Name
A-130
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL156692
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS001049095
Role
alias
Source
TCMBank
Preferred
No
Name
NSC267697
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000386928
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-20971
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00388776
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
o-prenylumbelliferone苦蔘Sophora flavescens2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinalDimethylallylumbelliferone, 0-Dimethylallylumbelliferone,0-10387-50-57-((3-Methylbut-2-en-1-yl)oxy)-2H-chromen-2-one7-(3-Methyl-2-butenyloxy) coumarin7-(3-methylbut-2-enoxy)-2-chromenone7-(3-methylbut-2-enoxy)chromen-2-one7-(3-methylbut-2-enoxy)coumarin7-O-Prenylumbelliferone7-Prenyloxycoumarin7-PrenylumbelliferoneA-130CHEMBL156692MLS001049095NSC267697SMR000386928STOCK1N-20971ZINC00388776
Cross References
Trusted external identifiers retained for this final record.
Cas
10387-50-5
Herb
HBIN038221HBIN024052
Npass
NPC281356
Tcmid
38128
Tcmsp
MOL006633
Sym Map
SMIT25772SMIT08218
Pub Chem
320362
Tcmbank
TCMBANKIN016777TCMBANKIN033791
Etcm Ingredient
o-prenylumbelliferone
Itcmdb Generated
ITX-INGREDIENT-22A24C91DEACITX-INGREDIENT-3152D9D6CBCFITX-INGREDIENT-4F6181F3892D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73452
Jx
2.03946
Jy
2.13561
Bic
0.81451
Cic
0.35294
Phi
3.51595
Sic
0.91365
Log D
3.348
Sc 0
17
Sc 1
18
Sc 2
24
Type
Other ingredients
Alog P
3.348
Chi 0
12.2507
Chi 1
8.14786
Chi 2
7.44221
Pmi X
37.7711
Energy
17.68
Sc 3 C
5
Sc 3 P
28
Smiles
c1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c([H])c1OC([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]
Zagreb
84
37 Flag
37
Chi 3 C
1.23438
Chi 3 P
5.37767
Chi V 0
9.89595
Chi V 1
5.45081
Chi V 2
4.04654
C Count
14
Kappa 1
13.4321
Kappa 2
6.25
Kappa 3
4
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
67.205
Chi 3 Ch
0
Dipole X
-4.8724
Dipole Y
-4.33156
Dipole Z
0.00013
Iac Mean
1.36191
Is Chiral
0
Suppress
0
Tcm Name
苦蔘
Admet Bbb
0.325
Chi V 3 C
0.54708
Chi V 3 P
2.33613
Es Sum D O
11.081
Es Sum T N
0
E Adj Equ
196.08
E Adj Mag
268.078
Hba Count
3
Hbd Count
0
Iac Total
42.2193
Jurs Rasa
0.77073
Jurs Rncg
0.27796
Jurs Rncs
5.30131
Jurs Rpcg
0.52515
Jurs Rpcs
4.94668
Jurs Rpsa
0.22926
Jurs Sasa
427.122
Jurs Tasa
329.2
Jurs Tpsa
97.9222
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
68.8854
Shadow Xz
42.7481
Shadow Yz
16.1553
Shadow Nu
4.44277
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/o-prenylumbelliferone.mol2
Chi V 3 Ch
0
Dipole Mag
6.5194
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
10.605
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.766
Kappa 2 Am
5.07997
Kappa 3 Am
3.12287
Num Chains
3
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
5.465
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.135
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.137
Es Sum Dss C
0.857
Es Sum S Ch3
4.033
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-277.859
Jurs Dpsa 3
41.1197
Jurs Fnsa 1
0.82526
Jurs Fnsa 2
-1.0152
Jurs Fnsa 3
-0.08384
Jurs Fpsa 1
0.17473
Jurs Fpsa 2
0.09664
Jurs Fpsa 3
0.01243
Jurs Pnsa 1
352.491
Jurs Pnsa 2
-433.612
Jurs Pnsa 3
-35.8098
Jurs Ppsa 1
74.6316
Jurs Ppsa 3
5.30988
Jurs Wnsa 1
150.557
Jurs Wnsa 2
-185.206
Jurs Wnsa 3
-15.2952
Jurs Wpsa 1
31.8768
Jurs Wpsa 3
2.26797
Num Pi Bonds
0
Tcm Name En
Sophora flavescens
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
35.16
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.518
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
3
Num H Donors
0
Admet Alog P98
3.348
Admet Ext Ppb
-0.514659
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
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 Fragments
1
Num Hydrogens
14
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
2.82058
Shadow Xyfrac
0.73314
Shadow Xzfrac
0.83187
Shadow Yzfrac
0.76388
Strain Energy
19.06
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
230.094
Molecular Sasa
429.447
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1098
Shadow Ylength
6.21844
Shadow Zlength
3.40097
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
1
Molecular Savol
379.178
Molecule Weight
230.28
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.25293
Admet Solubility
-4.149
Minimized Energy
-1.38
Molecular Weight
230.090
Molecular Volume
184.87
Molecular Weight
230.259
Num Macro Chains
0
Molecular Formula
C14H14O3
Molecular Formula
C14H14O3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.494
Admet Ext Hepatotoxic
-3.36089
Admet Unknown Alog P98
0
Molecular Surface Area
244.09
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
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.129
Admet Ext Ppb Applicability#Md
11.2848
Fda Maximum Daily Dose (Fdamdd)
0.084
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3194
Admet Ext Ppb Applicability#Mdpvalue
0.343293
Molecular Fractional Polar Surface Area
0.145
Admet Ext Hepatotoxic Applicability#Md
11.3126
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001462
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002188
Quantitative Estimate Of Drug Likeness（Qed）
0.600