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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30920
- Core Entity Id
- 37552
- Source Entity Count
- 1
- Preferred Name
- Psilostachyin
- Name En
- Pubchem Id
- 98331
- Smiles Canonical
- C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)[C@@]2(C)O
- Molecular Formula
- C15H20O5
- Molecular Weight
- 280.3200
- Inchikey
- IRPFOXRBPHCCTG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3
- Isomeric Smiles
- CC1CCC2C(C(C13CCC(=O)O3)(C)O)OC(=O)C2=C
- Cas Id
- Ob Score
- Mol Logp
- 1.3409
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5350
- Polar Surface Area
- 72.8300
- Molecular Volume
- 230.8300
- Alogp
- 1.5960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Psilostachyin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Psilostachyin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Psilostachyin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Psilostachyin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Psilostachyin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Psilostachyin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
豚草;裸穗豚草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TUN CAO;LUO SUI TUN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Ragweed;Perennial Ragweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
27696-09-9
Role
alias
Source
HERB_v2
Preferred
No
Name
27696-09-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3533-47-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3533-47-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
Cordilin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cordilin
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90950368
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90950368
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC106390
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC106390
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC142794
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC142794
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC145916
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC145916
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro[7H-cyclohepta[b]furan-7,5'(3H)-dione, octahydro-8-hydroxy-6,8-dimethyl-3-methylene-, [3aS-(3a.alpha.,6.beta.,7.alpha.,8.beta.,8a.alpha.)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro[7H-cyclohepta[b]furan-7,5'(3H)-dione, octahydro-8-hydroxy-6,8-dimethyl-3-methylene-, [3aS-(3a.alpha.,6.beta.,7.alpha.,8.beta.,8a.alpha.)]-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
豚草;裸穗豚草TUN CAO;LUO SUI TUN CAOCommon Ragweed;Perennial Ragweed27696-09-93533-47-98-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dioneCordilinDTXSID90950368NSC106390NSC142794NSC145916Spiro[7H-cyclohepta[b]furan-7,5'(3H)-dione, octahydro-8-hydroxy-6,8-dimethyl-3-methylene-, [3aS-(3a.alpha.,6.beta.,7.alpha.,8.beta.,8a.alpha.)]-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041102
Npass
NPC97906
Tcmid
18067
Sym Map
SMIT26324
Pub Chem
98331
Tcmbank
TCMBANKIN051478
Etcm Ingredient
Psilostachyin
Itcmdb Generated
ITX-INGREDIENT-68BFD6F8E350ITX-INGREDIENT-CC00AF019DB2ITX-INGREDIENT-E2A21F292EDF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68418
Jx
1.98426
Jy
2.08511
Bic
0.79334
Cic
0.63774
Phi
2.94207
Sic
0.85243
Log D
1.596
Sc 0
20
Sc 1
22
Sc 2
36
Type
Other ingredients
Alog P
1.596
Chi 0
14.7067
Chi 1
9.29334
Chi 2
9.54664
In Ch I
InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3
Mol Wt
280.32
Pmi X
104.938
Energy
72.16
Sc 3 C
14
Sc 3 P
53
Smiles
[C@@]1([H])([C@@]2(OC(=O)C([H])([H])C2([H])[H])[C@](O[H])(C([H])([H])[H])[C@@]3([H])[C@]([H])(C(=C([H])[H])C(=O)O3)C([H])([H])C1([H])[H])C([H])([H])[H]
Zagreb
116
Chi 3 C
2.47569
Chi 3 P
8.59797
Chi V 0
11.8478
Chi V 1
7.13379
Chi V 2
6.44711
Kappa 1
14.9174
Kappa 2
4.75
Kappa 3
1.96084
Mol Log P
1.3409
Sc 3 Ch
0
Version
v2
Alog P Mr
69.268
Chi 3 Ch
0
Dipole X
-1.73359
Dipole Y
0.6408
Dipole Z
0.24658
Iac Mean
1.40563
In Ch Ikey
IRPFOXRBPHCCTG-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
豚草;裸穗豚草
Admet Bbb
-0.82
Chi V 3 C
1.35895
Chi V 3 P
5.4232
Es Sum D O
23.373
Es Sum T N
0
E Adj Equ
293.657
E Adj Mag
444.235
Hba Count
4
Hbd Count
0
Iac Total
56.2256
Jurs Rasa
0.60888
Jurs Rncg
0.21177
Jurs Rncs
6.67111
Jurs Rpcg
0.29891
Jurs Rpcs
2.3103
Jurs Rpsa
0.39111
Jurs Sasa
429.198
Jurs Tasa
261.331
Jurs Tpsa
167.867
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
63.6987
Shadow Xz
53.2249
Shadow Yz
36.6563
Shadow Nu
1.72877
Tcm Name2
TUN CAO;LUO SUI TUN CAO
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/7111.mol2
Reference
526
Chi V 3 Ch
0
Dipole Mag
1.8646
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
11.103
Es Sum Ss O
10.929
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9209
Kappa 2 Am
4.22683
Kappa 3 Am
1.70038
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
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
3.788
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.323
Es Sum S Ch3
3.606
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-301.672
Jurs Dpsa 3
63.1289
Jurs Fnsa 1
0.85143
Jurs Fnsa 2
-1.54523
Jurs Fnsa 3
-0.13378
Jurs Fpsa 1
0.14856
Jurs Fpsa 2
0.14349
Jurs Fpsa 3
0.0133
Jurs Pnsa 1
365.435
Jurs Pnsa 2
-663.207
Jurs Pnsa 3
-57.4172
Jurs Ppsa 1
63.7629
Jurs Ppsa 3
5.71166
Jurs Wnsa 1
156.844
Jurs Wnsa 2
-284.647
Jurs Wnsa 3
-24.6434
Jurs Wpsa 1
27.3669
Jurs Wpsa 3
2.45143
Num Pi Bonds
0
Tcm Name En
Common Ragweed;Perennial Ragweed
Admet Psa 2 D
73.277
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.242
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.864
Es Sum Sss Nh
0
Es Sum Ssss C
-2.358
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
1.596
Admet Ext Ppb
0.735913
Drug Likeness
0.535
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
0
Es Count Dss C
3
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 Hacceptors
5
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.51427
Shadow Xyfrac
0.66544
Shadow Xzfrac
0.6538
Shadow Yzfrac
0.66202
Strain Energy
19.5
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
280.131
Molecular Sasa
430.025
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8632
Shadow Ylength
8.06891
Shadow Zlength
6.86217
Admet Bbb Level
3
Isomeric Smiles
CC1CCC2C(C(C13CCC(=O)O3)(C)O)OC(=O)C2=C
Molecular Savol
372.746
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.85831
Admet Solubility
-3.18
Canonical Smiles
CC1CCC2C(C(C13CCC(=O)O3)(C)O)OC(=O)C2=C
Herb Alias Names
Cordilin27696-09-98-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione3533-47-9Spiro[7H-cyclohepta[b]furan-7,5'(3H)-dione, octahydro-8-hydroxy-6,8-dimethyl-3-methylene-, [3aS-(3a.alpha.,6.beta.,7.alpha.,8.beta.,8a.alpha.)]-DTXSID90950368NSC106390NSC142794NSC145916
Minimized Energy
52.66
Molecular Weight
280.130
Molecular Volume
230.83
Molecular Weight
280.316
Num Macro Chains
0
Molecular Formula
C15H20O5
Molecular Formula
C15H20O5
Molecular Formula
C15H20O5
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
117.893
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.15
Admet Ext Hepatotoxic
-7.72166
Admet Unknown Alog P98
0
Molecular Surface Area
278.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
72.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.274
Admet Ext Ppb Applicability#Md
12.0603
Fda Maximum Daily Dose (Fdamdd)
0.641
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.18401
Admet Ext Ppb Applicability#Mdpvalue
0.082618
Molecular Fractional Polar Surface Area
0.261
Admet Ext Hepatotoxic Applicability#Md
10.9186
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.708442
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008004
Quantitative Estimate Of Drug Likeness（Qed）
0.535