ITCMDBv1
IngredientID 36877

Xanthumin

C17H22O5

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36877
Core Entity Id
44187
Source Entity Count
1
Preferred Name
Xanthumin
Name En
Pubchem Id
442335
Smiles Canonical
C=C1C(=O)O[C@H]2C[C@@H](C)C([C@@H](CC(C)=O)OC(C)=O)=CC[C@@H]12
Molecular Formula
C17H22O5
Molecular Weight
306.3580
Inchikey
DPSCQKGSAHTWSP-LDYRWJSCSA-N
Inchi
InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15+,16+/m0/s1
Isomeric Smiles
C[C@H]1C[C@@H]2[C@H](CC=C1[C@@H](CC(=O)C)OC(=O)C)C(=C)C(=O)O2
Cas Id
Ob Score
Mol Logp
2.3513
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.4530
Polar Surface Area
69.6700
Molecular Volume
252.7900
Alogp
1.9150

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Xanthumin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xanthumin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xanthumin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
xanthumin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苍耳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CANG ER
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siberian Cocklebur
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
26791-72-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
26791-72-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Burweed
Role
alias
Source
TCMBank
Preferred
No
Name
C09603
Role
alias
Source
HERB_v2
Preferred
No
Name
C09603
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10071
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10071
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chase Cocklebur
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40331800
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40331800
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094711
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094711
Role
alias
Source
HERB_v2
Preferred
No
Name
Occidental Cocklebur
Role
alias
Source
TCMBank
Preferred
No
Name
Q27108570
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108570
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R)-1-[(1R,3S,7R)-3-Methyl-8-methylidene-9-oxo-10-oxabicyclo[5.3.0]dec-4-en-4-yl]-3-oxo-butyl]acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R)-1-[(1R,3S,7R)-3-Methyl-8-methylidene-9-oxo-10-oxabicyclo[5.3.0]dec-4-en-4-yl]-3-oxo-butyl]acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R)-1-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-3-oxobutyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R)-1-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-3-oxobutyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

苍耳CANG ERSiberian Cocklebur26791-72-0BurweedC09603CHEBI:10071Chase CockleburDTXSID40331800NS00094711Occidental CockleburQ27108570[(1R)-1-[(1R,3S,7R)-3-Methyl-8-methylidene-9-oxo-10-oxabicyclo[5.3.0]dec-4-en-4-yl]-3-oxo-butyl]acetate[(1R)-1-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-3-oxobutyl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN048471
Tcmid
22764
Pub Chem
442335
Tcmbank
TCMBANKIN023831TCMBANKIN054904
Etcm Ingredient
Xanthumin
Itcmdb Generated
ITX-INGREDIENT-0AE350EF754BITX-INGREDIENT-1A65E6A2FBD0

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.60693
Jx
2.15273
Jy
2.25001
Bic
0.75029
Cic
0.85249
Phi
5.08434
Sic
0.80883
Log D
1.915
Sc 0
22
Sc 1
23
Sc 2
33
Alog P
1.915
Chi 0
16.4388
Chi 1
10.2906
Chi 2
9.9694
In Ch I
InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15+,16+/m0/s1
Mol Wt
306.3580000000001
Pmi X
144.314
Energy
45.61
Sc 3 C
9
Sc 3 P
41
Smiles
C1([C@]([H])(OC(C([H])([H])[H])=O)C([H])([H])C(=O)C([H])([H])[H])=C([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C(=O)O2)[C@]2([H])C([H])([H])[C@@]1([H])C([H])([H])[H]CC1CC2C(CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2
Zagreb
112
Chi 3 C
2.08585
Chi 3 P
7.24552
Chi V 0
13.2564
Chi V 1
7.55575
Chi V 2
6.15628
Kappa 1
18.3403
Kappa 2
7.71349
Kappa 3
4.52111
Mol Log P
2.3513
Sc 3 Ch
0
Alog P Mr
80.378
Chi 3 Ch
0
Dipole X
2.28489
Dipole Y
-0.66643
Dipole Z
2.36737
Iac Mean
1.38661
In Ch Ikey
DPSCQKGSAHTWSP-LDYRWJSCSA-N
Is Chiral
0
Tcm Name
苍耳
Admet Bbb
-0.666
Chi V 3 C
0.96915
Chi V 3 P
4.33221
Es Sum D O
34.387
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
5
Hbd Count
0
Iac Total
61.011
Jurs Rasa
0.69311
Jurs Rncg
0.17293
Jurs Rncs
3.33533
Jurs Rpcg
0.30321
Jurs Rpcs
2.12377
Jurs Rpsa
0.30688
Jurs Sasa
500.746
Jurs Tasa
347.073
Jurs Tpsa
153.673
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
82.1138
Shadow Xz
53.4202
Shadow Yz
37.962
Shadow Nu
2.66311
Tcm Name2
CANG ER
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/9008.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
3.35698
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
10.71
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7749
Kappa 2 Am
6.66802
Kappa 3 Am
3.79921
Num Hdonors
0
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
3
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
3.809
Es Sum Dds N
0
Es Sum Ds Ch
1.985
Es Sum Dss C
0.687
Es Sum S Ch3
4.823
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-244.245
Jurs Dpsa 3
57.245
Jurs Fnsa 1
0.74388
Jurs Fnsa 2
-1.32634
Jurs Fnsa 3
-0.0983
Jurs Fpsa 1
0.25611
Jurs Fpsa 2
0.2438
Jurs Fpsa 3
0.01602
Jurs Pnsa 1
372.495
Jurs Pnsa 2
-664.156
Jurs Pnsa 3
-49.2213
Jurs Ppsa 1
128.25
Jurs Ppsa 3
8.02368
Jurs Wnsa 1
186.525
Jurs Wnsa 2
-332.573
Jurs Wnsa 3
-24.6474
Jurs Wpsa 1
64.2208
Jurs Wpsa 3
4.01782
Num Pi Bonds
0
Tcm Name En
Siberian Cocklebur
Admet Psa 2 D
69.762
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
1.437
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.675
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
1.915
Admet Ext Ppb
0.534614
Drug Likeness
0.453
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
1
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
5
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
11
Organic Count
22
Rad Of Gyration
2.58821
Shadow Xyfrac
0.57746
Shadow Xzfrac
0.71987
Shadow Yzfrac
0.71096
Strain Energy
15.06
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
306.147
Molecular Sasa
498.939
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0579
Shadow Ylength
10.1151
Shadow Zlength
5.27872
Admet Bbb Level
3
Isomeric Smiles
C[C@H]1C[C@@H]2[C@H](CC=C1[C@@H](CC(=O)C)OC(=O)C)C(=C)C(=O)O2
Molecular Savol
434.098
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.11963
Admet Solubility
-3.117
Canonical Smiles
CC1CC2C(CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2
Herb Alias Names
26791-72-0CHEBI:10071DTXSID40331800[(1R)-1-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-3-oxobutyl] acetateNS00094711C09603Q27108570[(1R)-1-[(1R,3S,7R)-3-Methyl-8-methylidene-9-oxo-10-oxabicyclo[5.3.0]dec-4-en-4-yl]-3-oxo-butyl]acetate
Minimized Energy
30.55
Molecular Weight
306.150
Molecular Volume
252.79
Molecular Weight
306.354306.4 g/mol
Num Macro Chains
0
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
109.23
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.352
Admet Ext Hepatotoxic
-7.79537
Admet Unknown Alog P98
0
Molecular Surface Area
322.77
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
69.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.218
Admet Ext Ppb Applicability#Md
12.2965
Fda Maximum Daily Dose (Fdamdd)
0.898
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.1637
Admet Ext Ppb Applicability#Mdpvalue
0.046402
Molecular Fractional Polar Surface Area
0.215
Admet Ext Hepatotoxic Applicability#Md
11.5361
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.016257
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000983
Quantitative Estimate Of Drug Likeness（Qed）
0.453