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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28756
- Core Entity Id
- 35149
- Source Entity Count
- 1
- Preferred Name
- Ostruthin
- Name En
- Pubchem Id
- 5281420
- Smiles Canonical
- CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O
- Molecular Formula
- C19H22O3
- Molecular Weight
- 298.3820
- Inchikey
- INBMTJJPUABOQJ-VGOFMYFVSA-N
- Inchi
- InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-8-15-11-16-9-10-19(21)22-18(16)12-17(15)20/h5,7,9-12,20H,4,6,8H2,1-3H3/b14-7+
- Isomeric Smiles
- CC(=CCC/C(=C/CC1=C(C=C2C(=C1)C=CC(=O)O2)O)/C)C
- Cas Id
- 148-83-4
- Ob Score
- 30.6457
- Mol Logp
- 4.7338
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6410
- Polar Surface Area
- 46.5300
- Molecular Volume
- 251.7600
- Alogp
- 5.3400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ostruthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ostruthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ostruthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ostruthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
ostruthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Peucedanum decursivum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
QIAN HU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
148-83-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
148-83-4
Role
alias
Source
HERB_v2
Preferred
No
Name
148-83-4
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 6-(3,7-dimethyl-2,6-octadienyl)-7-hydroxy-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 6-(3,7-dimethyl-2,6-octadienyl)-7-hydroxy-, (E)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
6-(3,7-Dimethyl-2,6-octadienyl)-7-hydroxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
6-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
6-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
6-(3,7-dimethylocta-2,6-dienyl)-7-hydroxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-Geranyl-7-hydroxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Geranyl-7-hydroxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-geranyl-7-hydroxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSB5Q
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001218
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-073140
Role
alias
Source
TCMBank
Preferred
No
Name
C09281
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 8087
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 8087
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69833
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69833
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumarin, 6-(3,7-dimethyl-2,6-octadienyl)-7-hydroxy-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin, 6-(3,7-dimethyl-2,6-octadienyl)-7-hydroxy-, (E)- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001198
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_004557
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 83434
Role
alias
Source
TCMBank
Preferred
No
Name
NSC83434
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC83434
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ostruthin imperatorin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ostruthin imperatorin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ostruthine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ostruthine
Role
alias
Source
HERB_v2
Preferred
No
Name
Ostruthine
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-XHK3RR9BOR
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-XHK3RR9BOR
Role
alias
Source
HERB_v2
Preferred
No
Name
XHK3RR9BOR
Role
alias
Source
itcmdb_public
Preferred
No
Name
XHK3RR9BOR
Role
alias
Source
HERB_v2
Preferred
No
Name
ostruthin
Role
alias
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
欧前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU QIAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Masterwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
前胡Peucedanum decursivumQIAN HU148-83-42H-1-Benzopyran-2-one, 6-(3,7-dimethyl-2,6-octadienyl)-7-hydroxy-, (E)-2H-1-Benzopyran-2-one, 6-(3,7-dimethyl-2,6-octadienyl)-7-hydroxy-, (E)- (9CI)6-(3,7-Dimethyl-2,6-octadienyl)-7-hydroxycoumarin6-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-chromenone6-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-coumarin6-(3,7-dimethylocta-2,6-dienyl)-7-hydroxychromen-2-one6-Geranyl-7-hydroxycoumarin6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2-chromenone6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-coumarin6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-oneAC1NSB5QACon1_001218AIDS-073140C09281CCRIS 8087CHEBI:69833Coumarin, 6-(3,7-dimethyl-2,6-octadienyl)-7-hydroxy-, (E)-Coumarin, 6-(3,7-dimethyl-2,6-octadienyl)-7-hydroxy-, (E)- (8CI)MEGxp0_001198NCIOpen2_004557NSC 83434NSC83434Ostruthin imperatorinOstruthineUNII-XHK3RR9BORXHK3RR9BOR9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal欧前胡OU QIAN HUMasterwort
Cross References
Trusted external identifiers retained for this final record.
Cas
148-83-4
Herb
HBIN038395
Npass
NPC35273
Tcmid
16253
Tcmsp
MOL003626
Sym Map
SMIT05667SMIT17022
Tcm Id
134191342013421134221342313424146281462920505
Pub Chem
52814205357655
Tcmbank
TCMBANKIN044529TCMBANKIN056842
Etcm Ingredient
Ostruthin
Itcmdb Generated
ITX-INGREDIENT-F7ADB2B8C3D2ITX-INGREDIENT-6701DCB33286
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73215
Jx
2.02461
Jy
2.07752
Bic
0.76059
Cic
0.72727
Phi
5.47259
Sic
0.83691
Log D
4.957
Sc 0
22
Sc 1
23
Sc 2
31
Alog P
5.34
Chi 0
16.1125
Chi 1
10.4524
Chi 2
9.65442
In Ch I
InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-8-15-11-16-9-10-19(21)22-18(16)12-17(15)20/h5,7,9-12,20H,4,6,8H2,1-3H3/b14-7+
Mol Wt
298.3820000000001
Pmi X
116.132
Cas Id
148-83-4
Energy
20.83
Sc 3 C
7
Sc 3 P
36
Smiles
c1(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c([H])c(C([H])=C([H])C(=O)O2)c2c([H])c1O[H]
Zagreb
108
37 Flag
37
Chi 3 C
1.7213
Chi 3 P
6.99546
Chi V 0
13.3491
Chi V 1
7.50231
Chi V 2
5.84792
C Count
19
Kappa 1
18.3403
Kappa 2
8.74089
Kappa 3
5.86419
Mol Log P
4.733800000000004
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
91.363
Chi 3 Ch
0
Dipole X
1.24054
Dipole Y
13.0712
Dipole Z
-0.00041
Iac Mean
1.28731
In Ch Ikey
INBMTJJPUABOQJ-VGOFMYFVSA-N
Is Chiral
0
Ob Score
30.64573230.6457320530.646
Suppress
1
Tcm Name
前胡
Admet Bbb
0.752
Chi V 3 C
0.84978
Chi V 3 P
3.58228
Es Sum D O
11.18
Es Sum T N
0
E Adj Equ
275.749
E Adj Mag
369.16
Hba Count
2
Hbd Count
1
Iac Total
56.642
Jurs Rasa
0.79876
Jurs Rncg
0.23653
Jurs Rncs
6.23445
Jurs Rpcg
0.60369
Jurs Rpcs
5.68647
Jurs Rpsa
0.20123
Jurs Sasa
522.807
Jurs Tasa
417.599
Jurs Tpsa
105.208
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
92.1573
Shadow Xz
48.8918
Shadow Yz
26.9955
Shadow Nu
5.03347
Tcm Name2
Peucedanum decursivum
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/前胡/Peucedanum decursivum/Structure/ostruthin.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
13.13
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
10.06
Es Sum Ss O
5.061
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4014
Kappa 2 Am
7.34067
Kappa 3 Am
4.78059
Num Hdonors
1
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
3.38
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.235
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.476
Es Sum Dss C
2.229
Es Sum S Ch3
6.31
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-401.078
Jurs Dpsa 3
47.3973
Jurs Fnsa 1
0.88358
Jurs Fnsa 2
-1.34678
Jurs Fnsa 3
-0.08232
Jurs Fpsa 1
0.11641
Jurs Fpsa 2
0.05601
Jurs Fpsa 3
0.00834
Jurs Pnsa 1
461.942
Jurs Pnsa 2
-704.101
Jurs Pnsa 3
-43.0329
Jurs Ppsa 1
60.8646
Jurs Ppsa 3
4.3644
Jurs Wnsa 1
241.507
Jurs Wnsa 2
-368.109
Jurs Wnsa 3
-22.4979
Jurs Wpsa 1
31.8204
Jurs Wpsa 3
2.28173
Num Pi Bonds
0
Tcm Name En
QIAN HU
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
Admet Psa 2 D
47.046
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.731
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
1
Admet Alog P98
5.341
Admet Ext Ppb
4.42841
Drug Likeness
0.641
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
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
3
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
11
Organic Count
22
Rad Of Gyration
3.89853
Shadow Xyfrac
0.5486
Shadow Xzfrac
0.83979
Shadow Yzfrac
0.80888
Strain Energy
20.78
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
298.157
Molecular Sasa
532.295
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.1185
Shadow Ylength
9.81306
Shadow Zlength
3.40093
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(=CCC/C(=C/CC1=C(C=C2C(=C1)C=CC(=O)O2)O)/C)C
Molecular Savol
466.199
Molecule Weight
298.41
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.776621
Admet Solubility
-5.389
Canonical Smiles
CC(=CCCC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C)C
Herb Alias Names
148-83-4Ostruthine6-Geranyl-7-hydroxycoumarinUNII-XHK3RR9BORXHK3RR9BOROstruthin imperatorinCCRIS 8087CHEBI:69833NSC83434
Minimized Energy
0.05
Molecular Weight
298.160
Molecular Volume
251.76
Molecular Weight
298.376
Num Macro Chains
0
Molecular Formula
C19H22O3
Molecular Formula
C19H22O3
Molecular Formula
C19H22O3
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5667.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.324
Admet Ext Hepatotoxic
-6.0157
Admet Unknown Alog P98
0
Molecular Surface Area
329.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
46.53
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.159
Admet Ext Ppb Applicability#Md
11.8714
Fda Maximum Daily Dose (Fdamdd)
0.565
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.9455
Admet Ext Ppb Applicability#Mdpvalue
0.124842
Molecular Fractional Polar Surface Area
0.141
Admet Ext Hepatotoxic Applicability#Md
11.947
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000201
Quantitative Estimate Of Drug Likeness（Qed）
0.641