ITCMDBv1
IngredientID 16433

Dehydrocolorlessdin

C15H16O3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16433
Core Entity Id
21435
Source Entity Count
1
Preferred Name
Dehydrocolorlessdin
Name En
Pubchem Id
378136
Smiles Canonical
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)CC[C@@H]12
Molecular Formula
C15H16O3
Molecular Weight
244.2900
Inchikey
SKNVIAFTENCNGB-FNBIGBAISA-N
Inchi
InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,13-14H,3-5H2,1-2H3/t10-,13?,14?/m0/s1
Isomeric Smiles
CC1=C2C(C3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)C
Cas Id
Ob Score
Mol Logp
2.3397
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.4850
Polar Surface Area
43.3700
Molecular Volume
203.3900
Alogp
2.7880

Names

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

Name
Dehydrocolorlessdin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dehydrocolorlessdin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehydrocolorlessdin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dehydrocolorlessdin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
岩香菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN XIANG JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lavandulaleaf Chrysanthemum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
NSC659938
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC659938
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

岩香菊YAN XIANG JULavandulaleaf ChrysanthemumNSC659938

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN022993
Npass
NPC227289
Tcmid
25952
Pub Chem
378136
Tcmbank
TCMBANKIN021584TCMBANKIN059808
Etcm Ingredient
Dehydrocolorlessdin
Itcmdb Generated
ITX-INGREDIENT-0B53EE1E27DEITX-INGREDIENT-D3A6006A8020

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.68354
Jx
2.04991
Jy
2.11229
Bic
0.7932
Cic
0.48638
Phi
2.42008
Sic
0.88335
Log D
2.788
Sc 0
18
Sc 1
20
Sc 2
31
Alog P
2.788
Chi 0
13.0246
Chi 1
8.5029
Chi 2
8.29941
In Ch I
InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,13-14H,3-5H2,1-2H3/t10-,13?,14?/m0/s1
Mol Wt
244.29
Pmi X
101.002
Energy
48.67
Sc 3 C
9
Sc 3 P
45
Smiles
C1(=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C(=O)O2)[C@]23[H])[C@]3([H])C(C([H])([H])[H])=C([H])C1=OCC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)C
Zagreb
102
Chi 3 C
1.62964
Chi 3 P
7.37574
Chi V 0
10.6555
Chi V 1
6.32347
Chi V 2
5.46461
Kappa 1
13.005
Kappa 2
4.52861
Kappa 3
1.89629
Mol Log P
2.339700000000001
Sc 3 Ch
0
Alog P Mr
68.594
Chi 3 Ch
0
Dipole X
0.86946
Dipole Y
-1.23854
Dipole Z
-0.25121
Iac Mean
1.34163
In Ch Ikey
SKNVIAFTENCNGB-FNBIGBAISA-N
Is Chiral
0
Tcm Name
岩香菊
Admet Bbb
0.019
Chi V 3 C
0.89801
Chi V 3 P
4.39392
Es Sum D O
23.705
Es Sum T N
0
E Adj Equ
248.885
E Adj Mag
369.16
Hba Count
3
Hbd Count
0
Iac Total
45.6155
Jurs Rasa
0.73818
Jurs Rncg
0.24721
Jurs Rncs
2.33094
Jurs Rpcg
0.45029
Jurs Rpcs
4.02407
Jurs Rpsa
0.26181
Jurs Sasa
400.809
Jurs Tasa
295.87
Jurs Tpsa
104.939
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
68.5543
Shadow Xz
34.9624
Shadow Yz
31.5324
Shadow Nu
2.40866
Tcm Name2
YAN XIANG JU
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/2046.mol2
Reference
900
Chi V 3 Ch
0
Dipole Mag
1.53396
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
5.472
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.6014
Kappa 2 Am
3.75484
Kappa 3 Am
1.50498
Num Hdonors
0
Num Chains
5
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
3.847
Es Sum Dds N
0
Es Sum Ds Ch
1.681
Es Sum Dss C
3.356
Es Sum S Ch3
3.956
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-298.402
Jurs Dpsa 3
44.2205
Jurs Fnsa 1
0.87224
Jurs Fnsa 2
-1.08457
Jurs Fnsa 3
-0.09701
Jurs Fpsa 1
0.12775
Jurs Fpsa 2
0.08189
Jurs Fpsa 3
0.01332
Jurs Pnsa 1
349.605
Jurs Pnsa 2
-434.702
Jurs Pnsa 3
-38.8786
Jurs Ppsa 1
51.2036
Jurs Ppsa 3
5.34194
Jurs Wnsa 1
140.125
Jurs Wnsa 2
-174.233
Jurs Wnsa 3
-15.5829
Jurs Wpsa 1
20.5228
Jurs Wpsa 3
2.14109
Num Pi Bonds
0
Tcm Name En
Lavandulaleaf Chrysanthemum
Admet Psa 2 D
43.531
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.691
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.211
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.788
Admet Ext Ppb
0.491599
Drug Likeness
0.485
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
6
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
3
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.34137
Shadow Xyfrac
0.67041
Shadow Xzfrac
0.68154
Shadow Yzfrac
0.74275
Strain Energy
10.09
Es Count Ss Ch2
2
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
244.11
Molecular Sasa
406.148
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.1158
Shadow Ylength
9.19915
Shadow Zlength
4.61491
Admet Bbb Level
1
Isomeric Smiles
CC1=C2C(C3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)C
Molecular Savol
355.146
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.5314
Admet Solubility
-4.383
Canonical Smiles
CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)C
Herb Alias Names
NSC659938NSC-659938
Minimized Energy
38.58
Molecular Weight
244.110
Molecular Volume
203.39
Molecular Weight
244.28 g/mol244.286
Num Macro Chains
0
Molecular Formula
C15H16O3
Molecular Formula
C15H16O3
Molecular Formula
C15H16O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.466
Admet Ext Hepatotoxic
-4.6299
Admet Unknown Alog P98
0
Molecular Surface Area
242.86
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
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.188
Admet Ext Ppb Applicability#Md
9.94584
Fda Maximum Daily Dose (Fdamdd)
0.839
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.66261
Admet Ext Ppb Applicability#Mdpvalue
0.916663
Molecular Fractional Polar Surface Area
0.178
Admet Ext Hepatotoxic Applicability#Md
8.9461
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.185847
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.484313
Quantitative Estimate Of Drug Likeness（Qed）
0.486