ITCMDBv1
IngredientID 20745

Grosheimin

C15H18O4

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Herb: 5Ingredient: 1Target: 12Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20745
Core Entity Id
26240
Source Entity Count
1
Preferred Name
Grosheimin
Name En
Pubchem Id
442256
Smiles Canonical
CC1C2C(CC1=O)C(=C)CC(C3C2OC(=O)C3=C)O
Molecular Formula
C15H18O4
Molecular Weight
262.3050
Inchikey
YGMIBVIKXJJQQJ-MSOSQAFRSA-N
Inchi
InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11+,12+,13-,14-/m1/s1
Isomeric Smiles
C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)O
Cas Id
Ob Score
Mol Logp
1.2463
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.4050
Polar Surface Area
63.6000
Molecular Volume
210.6000
Alogp
1.0340

Names

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

Name
Grosheimin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Grosheimin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Grossheimin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Grossheimin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Grossheimin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Grossheimin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
grosheimin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
菜蓟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CAI JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Globe Artichoke
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
22489-66-3
Role
alias
Source
HERB_v2
Preferred
No
Name
22489-66-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5547
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5547
Role
alias
Source
HERB_v2
Preferred
No
Name
Grosheimin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Grosheimin
Role
alias
Source
HERB_v2
Preferred
No
Name
Grossheimin
Role
alias
Source
HERB_v2
Preferred
No
Name
Grossheimin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Grosshemin
Role
alias
Source
HERB_v2
Preferred
No
Name
Grosshemin
Role
alias
Source
itcmdb_public
Preferred
No
Name
ML3SLU81RH
Role
alias
Source
HERB_v2
Preferred
No
Name
ML3SLU81RH
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 295425
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 295425
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-ML3SLU81RH
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-ML3SLU81RH
Role
alias
Source
itcmdb_public
Preferred
No
Name
拟金盏菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NI JIN ZHAN JU
Role
TCM_name2
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Grossheimin菜蓟CAI JIGlobe Artichoke(3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione22489-66-3CHEBI:5547GrossheminML3SLU81RHNSC 295425UNII-ML3SLU81RH拟金盏菊NI JIN ZHAN JU

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028431HBIN028435HBIN028436
Npass
NPC236692NPC309757
Tcmid
25628338019014
Tcm Id
389722815
Pub Chem
44225610422811
Tcmbank
TCMBANKIN010363TCMBANKIN037139TCMBANKIN056012TCMBANKIN060346
Etcm Ingredient
Grossheimin
Itcmdb Generated
ITX-INGREDIENT-3A78E58A068AITX-INGREDIENT-854FFA7799BEITX-INGREDIENT-DDE02C081792

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.36609
Jx
1.99505
Jy
2.06735
Bic
0.72484
Cic
0.88183
Phi
2.76418
Sic
0.7924
Log D
1.034
Sc 0
19
Sc 1
21
Sc 2
33
Alog P
1.034
Chi 0
13.8948
Chi 1
8.91359
Chi 2
8.81688
In Ch I
InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11+,12+,13-,14-/m1/s1
Mol Wt
262.3049999999999
Pmi X
142.488
Energy
74.36
Sc 3 C
10
Sc 3 P
48
Smiles
CC1C2C(CC1=O)C(=C)CC(C3C2OC(=O)C3=C)O
Zagreb
108
Chi 3 C
1.82209
Chi 3 P
7.91198
Chi V 0
10.9645
Chi V 1
6.69702
Chi V 2
5.99362
Kappa 1
13.9592
Kappa 2
4.77685
Kappa 3
2
Mol Log P
1.2463
Sc 3 Ch
0
Alog P Mr
68.431
Chi 3 Ch
0
Dipole X
-0.64234
Dipole Y
-2.7588
Dipole Z
0.6617
Iac Mean
1.38075
In Ch Ikey
YGMIBVIKXJJQQJ-MSOSQAFRSA-N
Is Chiral
0
Tcm Name
菜蓟
Admet Bbb
-0.853
Chi V 3 C
1.04723
Chi V 3 P
5.02215
Es Sum D O
23.681
Es Sum T N
0
E Adj Equ
268.564
E Adj Mag
398.93
Hba Count
3
Hbd Count
1
Iac Total
51.0878
Jurs Rasa
0.63724
Jurs Rncg
0.24692
Jurs Rncs
9.04816
Jurs Rpcg
0.42533
Jurs Rpcs
3.90371
Jurs Rpsa
0.36275
Jurs Sasa
415.779
Jurs Tasa
264.954
Jurs Tpsa
150.825
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
71.4997
Shadow Xz
37.4481
Shadow Yz
32.9952
Shadow Nu
2.27136
Tcm Name2
CAI JI
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2007_3d_all/09015.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
2.90884
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
10.286
Es Sum Ss O
5.417
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7576
Kappa 2 Am
4.11671
Kappa 3 Am
1.66484
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
7.77
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.984
Es Sum S Ch3
1.878
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-240.914
Jurs Dpsa 3
62.7156
Jurs Fnsa 1
0.78971
Jurs Fnsa 2
-1.25382
Jurs Fnsa 3
-0.13719
Jurs Fpsa 1
0.21028
Jurs Fpsa 2
0.14275
Jurs Fpsa 3
0.01365
Jurs Pnsa 1
328.347
Jurs Pnsa 2
-521.31
Jurs Pnsa 3
-57.0384
Jurs Ppsa 1
87.4325
Jurs Ppsa 3
5.67726
Jurs Wnsa 1
136.52
Jurs Wnsa 2
-216.75
Jurs Wnsa 3
-23.7154
Jurs Wpsa 1
36.3526
Jurs Wpsa 3
2.36048
Num Pi Bonds
0
Tcm Name En
Globe Artichoke
Admet Psa 2 D
64.347
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
0.863
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.717
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.034
Admet Ext Ppb
-1.40076
Drug Likeness
0.405
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
2
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
4
Es Count S Ch3
1
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
18
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.32788
Shadow Xyfrac
0.66703
Shadow Xzfrac
0.67368
Shadow Yzfrac
0.69916
Strain Energy
33.24
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
262.121
Molecular Sasa
412.555
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.2365
Shadow Ylength
9.53953
Shadow Zlength
4.94701
Admet Bbb Level
3
Isomeric Smiles
C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)C3=C)O
Molecular Savol
359.724
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.84102
Admet Solubility
-2.501
Canonical Smiles
CC1C2C(CC1=O)C(=C)CC(C3C2OC(=O)C3=C)O
Herb Alias Names
GrossheminGrossheimin22489-66-3UNII-ML3SLU81RHML3SLU81RHNSC 295425CHEBI:5547NSC-295425(3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
Minimized Energy
41.12
Molecular Weight
262.120
Molecular Volume
210.6
Molecular Weight
262.3 g/mol
Num Macro Chains
0
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.107
Admet Ext Hepatotoxic
-4.88916
Admet Unknown Alog P98
0
Molecular Surface Area
251.98
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
4
Molecular Polar Surface Area
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.271
Admet Ext Ppb Applicability#Md
10.7657
Fda Maximum Daily Dose (Fdamdd)
0.671
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.73267
Admet Ext Ppb Applicability#Mdpvalue
0.608443
Molecular Fractional Polar Surface Area
0.252
Admet Ext Hepatotoxic Applicability#Md
12.8712
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.169561
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000003
Quantitative Estimate Of Drug Likeness（Qed）
0.405