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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19891
- Core Entity Id
- 25289
- Source Entity Count
- 1
- Preferred Name
- Gardenone
- Name En
- Pubchem Id
- 45094293
- Smiles Canonical
- CCO[C@@]1(C)OC[C@@H]2[C@@H]1CC(=O)CC2(C)C
- Molecular Formula
- C12H20O3
- Molecular Weight
- 212.2890
- Inchikey
- WXXRZUXRKRIXTA-HBNTYKKESA-N
- Inchi
- InChI=1S/C12H20O3/c1-4-14-11-9-5-8(13)6-12(2,3)10(9)7-15-11/h9-11H,4-7H2,1-3H3/t9-,10+,11+/m0/s1
- Isomeric Smiles
- CCO[C@H]1[C@H]2CC(=O)CC([C@@H]2CO1)(C)C
- Cas Id
- Ob Score
- 44.0250
- Mol Logp
- 2.0007
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7020
- Polar Surface Area
- 35.5300
- Molecular Volume
- 204.7700
- Alogp
- 0.9530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gardenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gardenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gardenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gardenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gardenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
栀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cape Jasmine Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,3aS)-3-ethoxy-3,7,7-trimethyl-3a,4,6,7a-tetrahydro-1H-2-benzofuran-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSVRD
Role
alias
Source
TCMBank
Preferred
No
Name
gardenone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
栀子ZHI ZICape Jasmine Fruit(3S,3aS)-3-ethoxy-3,7,7-trimethyl-3a,4,6,7a-tetrahydro-1H-2-benzofuran-5-oneAC1NSVRD
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027369
Tcmid
8229
Tcmsp
MOL004553
Sym Map
SMIT06453SMIT15508
Tcm Id
4156
Pub Chem
45094293
Tcmbank
TCMBANKIN043140
Etcm Ingredient
Gardenone
Itcmdb Generated
ITX-INGREDIENT-EA3785675BA1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45281
Jx
2.16196
Jy
2.26468
Bic
0.82802
Cic
0.54718
Phi
2.87211
Sic
0.8632
Log D
0.953
Sc 0
16
Sc 1
17
Sc 2
27
Alog P
0.953
Chi 0
11.9747
Chi 1
7.38879
Chi 2
7.68927
In Ch I
InChI=1S/C12H20O3/c1-4-14-11-9-5-8(13)6-12(2,3)10(9)7-15-11/h9-11H,4-7H2,1-3H3/t9-,10+,11+/m0/s1
Mol Wt
212.289
Pmi X
79.7202
Energy
20.76
Sc 3 C
11
Sc 3 P
35
Smiles
C1(=O)C([H])([H])[C@@]([C@@](C([H])([H])[H])(OC([H])([H])C([H])([H])[H])OC2([H])[H])([H])[C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]
Zagreb
88
Chi 3 C
2.37743
Chi 3 P
5.76307
Chi V 0
10.7079
Chi V 1
6.18466
Chi V 2
5.88111
Kappa 1
12.4567
Kappa 2
4.03292
Kappa 3
2.07999
Mol Log P
2.0007
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
62.167
Chi 3 Ch
0
Dipole X
-0.25308
Dipole Y
0.39582
Dipole Z
-0.96435
Iac Mean
1.27508
In Ch Ikey
WXXRZUXRKRIXTA-HBNTYKKESA-N
Is Chiral
0
Ob Score
44.02544.02506444.02506441
Suppress
1
Tcm Name
栀子
Admet Bbb
-0.416
Chi V 3 C
1.75538
Chi V 3 P
4.2438
Es Sum D O
11.802
Es Sum T N
0
E Adj Equ
200.808
E Adj Mag
310.764
Hba Count
3
Hbd Count
0
Iac Total
48.4531
Jurs Rasa
0.80307
Jurs Rncg
0.29279
Jurs Rncs
3.51367
Jurs Rpcg
0.37114
Jurs Rpcs
0
Jurs Rpsa
0.19692
Jurs Sasa
396.092
Jurs Tasa
318.09
Jurs Tpsa
78.0024
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
57.095
Shadow Xz
44.886
Shadow Yz
33.6677
Shadow Nu
1.64877
Tcm Name2
ZHI ZI
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/3252.mol2
Reference
317, 1521
Chi V 3 Ch
0
Dipole Mag
1.0727
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
11.564
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0577
Kappa 2 Am
3.81116
Kappa 3 Am
1.9434
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.349
Es Sum S Ch3
8.29
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-182.1
Jurs Dpsa 3
37.6707
Jurs Fnsa 1
0.72987
Jurs Fnsa 2
-0.87289
Jurs Fnsa 3
-0.08545
Jurs Fpsa 1
0.27012
Jurs Fpsa 2
0.1227
Jurs Fpsa 3
0.00966
Jurs Pnsa 1
289.096
Jurs Pnsa 2
-345.745
Jurs Pnsa 3
-33.8433
Jurs Ppsa 1
106.996
Jurs Ppsa 3
3.82735
Jurs Wnsa 1
114.509
Jurs Wnsa 2
-136.947
Jurs Wnsa 3
-13.4051
Jurs Wpsa 1
42.3803
Jurs Wpsa 3
1.51598
Num Pi Bonds
0
Tcm Name En
Cape Jasmine Fruit
Admet Psa 2 D
35.16
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
2.652
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.671
Es Sum Sss Nh
0
Es Sum Ssss C
-0.499
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
0.953
Admet Ext Ppb
-2.4523
Drug Likeness
0.702
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
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
4
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
10
Organic Count
16
Rad Of Gyration
1.86684
Shadow Xyfrac
0.62644
Shadow Xzfrac
0.58295
Shadow Yzfrac
0.60905
Strain Energy
5.11
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
226.157
Molecular Sasa
403.716
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.2673
Shadow Ylength
8.08905
Shadow Zlength
6.83369
Admet Bbb Level
2
Isomeric Smiles
CCO[C@H]1[C@H]2CC(=O)CC([C@@H]2CO1)(C)C
Molecular Savol
344.494
Molecule Weight
226.35
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.92967
Admet Solubility
-2.336
Canonical Smiles
CCOC1C2CC(=O)CC(C2CO1)(C)C
Minimized Energy
15.65
Molecular Weight
212.140
Molecular Volume
204.77
Molecular Weight
226.312
Molecule Formula
C12H20O3
Num Macro Chains
0
Molecular Formula
C12H20O3
Molecular Formula
C13H22O3
Molecular Formula
C12H20O3
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6453.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.465
Admet Ext Hepatotoxic
-5.20294
Admet Unknown Alog P98
0
Molecular Surface Area
262.48
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
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.137
Admet Ext Ppb Applicability#Md
8.6314
Fda Maximum Daily Dose (Fdamdd)
0.057
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.556
Admet Ext Ppb Applicability#Mdpvalue
0.999445
Molecular Fractional Polar Surface Area
0.135
Admet Ext Hepatotoxic Applicability#Md
8.89541
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.048713
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.510158
Quantitative Estimate Of Drug Likeness（Qed）
0.702