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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18308
- Core Entity Id
- 23527
- Source Entity Count
- 1
- Preferred Name
- Epitulipinolide
- Name En
- Pubchem Id
- 5281505
- Smiles Canonical
- C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(C)=O)[C@@H]12
- Molecular Formula
- C17H22O4
- Molecular Weight
- 290.3590
- Inchikey
- UPNVKIZABMRHNR-PWCAFIOLSA-N
- Inchi
- InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15-,16-/m1/s1
- Isomeric Smiles
- C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 3.0924
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4230
- Polar Surface Area
- 52.6000
- Molecular Volume
- 246.9500
- Alogp
- 3.1690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Epitulipinolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epitulipinolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epitulipinolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
epitulipinolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
北美鹅掌楸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
查米森豚草; 白刺果豚草; 北美鹅掌楸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI MEI E ZHANG QIU;BAI CI GUO TUN CAO;CHA MI SEN TUN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHA MI SEN TUN CAO;BAI CI GUO TUN CAO; BEI MEI E ZHANG QIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chamisson Ragweed; White Bur Sage; Yellow Poplar
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Yellow Poplar;White Bur Sage;Chamisson Ragweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
24164-13-4
Role
alias
Source
HERB_v2
Preferred
No
Name
24164-13-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09566
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09566
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10552
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10552
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4865017
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4865017
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801107594
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801107594
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eupatolide acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eupatolide acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9641
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9641
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16318602
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16318602
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-Tulipinolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
epi-Tulipinolide
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-tulipinolide
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
北美鹅掌楸查米森豚草; 白刺果豚草; 北美鹅掌楸BEI MEI E ZHANG QIU;BAI CI GUO TUN CAO;CHA MI SEN TUN CAOCHA MI SEN TUN CAO;BAI CI GUO TUN CAO; BEI MEI E ZHANG QIUChamisson Ragweed; White Bur Sage; Yellow PoplarYellow Poplar;White Bur Sage;Chamisson Ragweed24164-13-4C09566CHEBI:10552CHEMBL4865017DTXSID801107594Eupatolide acetateFS-9641SCHEMBL16318602epi-Tulipinolide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025428
Tcmid
321657029
Tcm Id
21123246284582
Pub Chem
528150592043108
Tcmbank
TCMBANKIN023898TCMBANKIN053401TCMBANKIN057503
Etcm Ingredient
Epitulipinolide
Itcmdb Generated
ITX-INGREDIENT-CBA35A739316ITX-INGREDIENT-E7B52486BFB1ITX-INGREDIENT-EFDC0ABFBFD9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.6178
Jx
2.30899
Jy
2.40985
Bic
0.76086
Cic
0.7745
Phi
4.90731
Sic
0.82366
Log D
3.169
Sc 0
21
Sc 1
22
Sc 2
31
Alog P
3.169
Chi 0
15.568515.5686
Chi 1
9.87991
Chi 2
9.41181
In Ch I
InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15-,16-/m1/s1
Mol Wt
290.359
Pmi X
210.711212.803
Energy
115.25118.88
Sc 3 C
8
Sc 3 P
38
Smiles
C([H])(/C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\[C@]1([H])[C@]2([H])C(=C([H])[H])C(=O)O1)=C(/C([H])([H])[H])\C([H])([H])[C@@]2([H])OC(=O)C([H])([H])[H]C1([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C(C(=O)O2)=C([H])[H])[C@@]2([H])\C([H])=C(/C([H])([H])[H])\C1([H])[H]CC1=CC2C(C(CC(=CCC1)C)OC(=O)C)C(=C)C(=O)O2
Zagreb
106
Chi 3 C
1.85819
Chi 3 P
6.84612
Chi V 0
12.8482
Chi V 1
7.28108
Chi V 2
5.87512
Kappa 1
17.3554
Kappa 2
7.513
Kappa 3
4.48753
Mol Log P
3.092400000000001
Sc 3 Ch
0
Alog P Mr
80.668
Chi 3 Ch
0
Dipole X
3.717133.79241
Dipole Y
-2.59654-2.61136
Dipole Z
-0.66497-0.73969
Iac Mean
1.34267
In Ch Ikey
UPNVKIZABMRHNR-PWCAFIOLSA-N
Is Chiral
0
Tcm Name
北美鹅掌楸查米森豚草; 白刺果豚草; 北美鹅掌楸
Admet Bbb
-0.004
Chi V 3 C
0.90632
Chi V 3 P
3.98292
Es Sum D O
23.249
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
4
Hbd Count
0
Iac Total
57.735
Jurs Rasa
0.755030.75537
Jurs Rncg
0.18615
Jurs Rncs
1.156831.23661
Jurs Rpcg
0.35314
Jurs Rpcs
3.07061
Jurs Rpsa
0.244620.24496
Jurs Sasa
459.792462.554
Jurs Tasa
347.315349.247
Jurs Tpsa
112.478113.308
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
75.256175.4628
Shadow Xz
45.104145.3999
Shadow Yz
45.080645.6023
Shadow Nu
1.627341.62798
Tcm Name2
BEI MEI E ZHANG QIU;BAI CI GUO TUN CAO;CHA MI SEN TUN CAOCHA MI SEN TUN CAO;BAI CI GUO TUN CAO; BEI MEI E ZHANG QIU
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/2793.mol2/TCM_database/2003_3d_all/8695.mol2
Reference
658658, 661
Chi V 3 Ch
0
Dipole Mag
4.591134.65526
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
10.86
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.8611
Kappa 2 Am
6.49725
Kappa 3 Am
3.77143
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
3.838
Es Sum Dds N
0
Es Sum Ds Ch
4.125
Es Sum Dss C
1.967
Es Sum S Ch3
5.429
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-260.775-262.088
Jurs Dpsa 3
47.301947.6886
Jurs Fnsa 1
0.78330.78357
Jurs Fnsa 2
-1.31186-1.31232
Jurs Fnsa 3
-0.08834-0.08868
Jurs Fpsa 1
0.216420.21669
Jurs Fpsa 2
0.177130.17736
Jurs Fpsa 3
0.014420.01454
Jurs Pnsa 1
360.284362.321
Jurs Pnsa 2
-603.391-606.804
Jurs Pnsa 3
-40.6138-41.0151
Jurs Ppsa 1
100.23399.5088
Jurs Ppsa 3
6.673466.68816
Jurs Wnsa 1
165.656167.593
Jurs Wnsa 2
-277.435-280.68
Jurs Wnsa 3
-18.6739-18.9717
Jurs Wpsa 1
45.753446.3634
Jurs Wpsa 3
3.075163.08684
Num Pi Bonds
0
Tcm Name En
Chamisson Ragweed; White Bur Sage; Yellow Poplar Yellow Poplar;White Bur Sage;Chamisson Ragweed
Admet Psa 2 D
52.461
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
2.471
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.109
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
3.169
Admet Ext Ppb
0.67233
Drug Likeness
0.423
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
5
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
4
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
14
Organic Count
21
Rad Of Gyration
2.457132.45886
Shadow Xyfrac
0.669110.67016
Shadow Xzfrac
0.65260.65637
Shadow Yzfrac
0.635070.6487
Strain Energy
65.7871.74
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
290.152
Molecular Sasa
494.041
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
10.464610.5259
Shadow Ylength
10.697810.7478
Shadow Zlength
6.571176.60454
Admet Bbb Level
2
Isomeric Smiles
C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2
Molecular Savol
429.309
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.82861
Admet Solubility
-4.455
Canonical Smiles
CC1=CC2C(C(CC(=CCC1)C)OC(=O)C)C(=C)C(=O)O2
Herb Alias Names
epi-Tulipinolide24164-13-4Eupatolide acetateC09566CHEMBL4865017SCHEMBL16318602CHEBI:10552DTXSID801107594FS-9641
Minimized Energy
47.1449.47
Molecular Weight
290.150
Molecular Volume
246.95247.98
Molecular Weight
290.354290.4 g/mol
Num Macro Chains
0
Molecular Formula
C17H22O4
Molecular Formula
C17H22O4
Molecular Formula
C17H22O4
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
82.3911
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.792
Admet Ext Hepatotoxic
-11.7339
Admet Unknown Alog P98
0
Molecular Surface Area
313.48
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
52.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.166
Admet Ext Ppb Applicability#Md
13.1804
Fda Maximum Daily Dose (Fdamdd)
0.329
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.0181
Admet Ext Ppb Applicability#Mdpvalue
0.002971
Molecular Fractional Polar Surface Area
0.167
Admet Ext Hepatotoxic Applicability#Md
10.4005
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.113896
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.034882
Quantitative Estimate Of Drug Likeness（Qed）
0.423