ITCMDBv1
IngredientID 58320

Xenognosin A

C16H16O3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
58320
Core Entity Id
101331
Source Entity Count
1
Preferred Name
Xenognosin A
Name En
Pubchem Id
5281296
Smiles Canonical
COc1cc(O)ccc1C/C=C\c1ccc(O)cc1
Molecular Formula
C16H16O3
Molecular Weight
256.2960
Inchikey
LOHIEGDVOARVPJ-NSCUHMNNSA-N
Inchi
InChI=1S/C16H16O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h2-3,5-11,17-18H,4H2,1H3/b3-2+
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.7710
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
4
Drug Likeness
Polar Surface Area
49.6900
Molecular Volume
204.0800
Alogp
3.7710

Names

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

Name
Xenognosin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xenognosin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
豌豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garden Pea
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

豌豆WAN DOUGarden Pea

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN057598
Etcm Ingredient
Xenognosin A
Itcmdb Generated
ITX-INGREDIENT-042C26F6DC11ITX-INGREDIENT-AAC99BA6F73A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.11583
Jx
2.03419
Jy
2.09018
Bic
0.65529
Cic
1.13209
Phi
4.46771
Sic
0.73349
Log D
3.761
Sc 0
19
Sc 1
20
Sc 2
26
Alog P
3.771
Chi 0
13.6649
Chi 1
9.18587
Chi 2
7.90343
Pmi X
77.6329
Energy
34.86
Sc 3 C
5
Sc 3 P
31
Smiles
c1([H])c([H])c(C([H])([H])\C([H])=C([H])/c2c([H])c([H])c(O[H])c([H])c2[H])c(OC([H])([H])[H])c([H])c1O[H]
Zagreb
92
Chi 3 C
1.1148
Chi 3 P
6.24913
Chi V 0
10.7059
Chi V 1
6.00279
Chi V 2
4.19417
Kappa 1
15.39
Kappa 2
7.69526
Kappa 3
4.795
Sc 3 Ch
0
Alog P Mr
75.965
Chi 3 Ch
0
Dipole X
-0.16786
Dipole Y
2.68238
Dipole Z
0.00006
Iac Mean
1.33628
Is Chiral
0
Tcm Name
豌豆
Admet Bbb
0.212
Chi V 3 C
0.40628
Chi V 3 P
2.81181
Es Sum D O
0
Es Sum T N
0
E Adj Equ
222.975
E Adj Mag
296.423
Hba Count
1
Hbd Count
2
Iac Total
46.77
Jurs Rasa
0.75539
Jurs Rncg
0.23906
Jurs Rncs
12.3465
Jurs Rpcg
0.3008
Jurs Rpcs
1.9616
Jurs Rpsa
0.2446
Jurs Sasa
458.182
Jurs Tasa
346.107
Jurs Tpsa
112.075
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
77.6989
Shadow Xz
42.8871
Shadow Yz
22.6356
Shadow Nu
4.47832
Tcm Name2
WAN DOU
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/9010.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.68763
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
18.566
Es Sum Ss O
5.217
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.4907
Kappa 2 Am
6.29222
Kappa 3 Am
3.75945
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
12.089
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.168
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.993
Es Sum Dss C
0
Es Sum S Ch3
1.585
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-291.046
Jurs Dpsa 3
54.9854
Jurs Fnsa 1
0.8176
Jurs Fnsa 2
-1.23391
Jurs Fnsa 3
-0.1108
Jurs Fpsa 1
0.18239
Jurs Fpsa 2
0.04891
Jurs Fpsa 3
0.00921
Jurs Pnsa 1
374.614
Jurs Pnsa 2
-565.352
Jurs Pnsa 3
-50.7645
Jurs Ppsa 1
83.5681
Jurs Ppsa 3
4.22096
Jurs Wnsa 1
171.641
Jurs Wnsa 2
-259.034
Jurs Wnsa 3
-23.2594
Jurs Wpsa 1
38.2894
Jurs Wpsa 3
1.93396
Num Pi Bonds
0
Tcm Name En
Garden Pea
Admet Psa 2 D
50.561
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.712
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
3.772
Admet Ext Ppb
1.69164
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
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 Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
19
Rad Of Gyration
3.30837
Shadow Xyfrac
0.6144
Shadow Xzfrac
0.82683
Shadow Yzfrac
0.80158
Strain Energy
30.64
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
256.11
Molecular Sasa
469.605
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.2409
Shadow Ylength
8.29748
Shadow Zlength
3.40325
Admet Bbb Level
1
Molecular Savol
414.888
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.22485
Admet Solubility
-3.51
Minimized Energy
4.22
Molecular Weight
256.110
Molecular Volume
204.08
Molecular Weight
256.296
Num Macro Chains
0
Molecular Formula
C16H16O3
Molecular Formula
C16H16O3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
93.6851
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.256
Admet Ext Hepatotoxic
-4.34186
Admet Unknown Alog P98
0
Molecular Surface Area
271.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
49.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.199
Admet Ext Ppb Applicability#Md
10.093
Fda Maximum Daily Dose (Fdamdd)
0.463
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4755
Admet Ext Ppb Applicability#Mdpvalue
0.881164
Molecular Fractional Polar Surface Area
0.183
Admet Ext Hepatotoxic Applicability#Md
9.64682
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001028
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.180371
Quantitative Estimate Of Drug Likeness（Qed）
0.881