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Herb: 2Ingredient: 1Target: 11Links: 13
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 434
- Core Entity Id
- 3676
- Source Entity Count
- 1
- Preferred Name
- 2,3-didehydro ga70
- Name En
- Pubchem Id
- 101603111
- Smiles Canonical
- C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
- Molecular Formula
- C19H22O5
- Molecular Weight
- 330.3800
- Inchikey
- VEVVCHBAZIRPBB-MTVNJVDJSA-N
- Inchi
- InChI=1S/C19H22O5/c1-9-7-18-8-10(9)11(20)6-12(18)19-5-3-4-17(2,16(23)24-19)14(19)13(18)15(21)22/h3-4,10-14,20H,1,5-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,14-,17-,18+,19-/m1/s1
- Isomeric Smiles
- C[C@@]12C=CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3C[C@@H]([C@H](C4)C(=C)C5)O)C(=O)O)OC2=O
- Cas Id
- Ob Score
- 63.2936
- Mol Logp
- 1.9122
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5670
- Polar Surface Area
- 83.8300
- Molecular Volume
- 261.0200
- Alogp
- 1.1860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Didehydro Ga70
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,3-Didehydro Ga70
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-didehydro GA70
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-didehydro GA70
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-didehydro ga70
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-didehydro ga70
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
桃仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Prunus persica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
TAO REN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
桃仁Prunus persicaTAO REN8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003968
Tcmsp
MOL001328
Sym Map
SMIT03767
Pub Chem
101603111
Tcmbank
TCMBANKIN043244
Etcm Ingredient
2,3-didehydro GA70
Itcmdb Generated
ITX-INGREDIENT-AB51BBD14F3F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.97017
Jx
1.72606
Jy
1.78092
Bic
0.79403
Cic
0.61478
Phi
2.55314
Sic
0.86591
Log D
1.184
Sc 0
24
Sc 1
28
Sc 2
49
Type
Other ingredients
Alog P
1.186
Chi 0
17.0685
Chi 1
11.2611
Chi 2
11.9933
In Ch I
InChI=1S/C19H22O5/c1-9-7-18-8-10(9)11(20)6-12(18)19-5-3-4-17(2,16(23)24-19)14(19)13(18)15(21)22/h3-4,10-14,20H,1,5-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,14-,17-,18+,19-/m1/s1
Mol Wt
330.3800000000001
Pmi X
196.835
Energy
89.09
Sc 3 C
20
Sc 3 P
79
Smiles
C1([H])([H])[C@@](OC2=O)([C@@]3([H])[C@]4(C([H])([H])[C@@](C(=C([H])[H])C4([H])[H])([H])[C@@]([H])(O[H])C3([H])[H])[C@@]5([H])C(O[H])=O)[C@@]5([H])[C@@]2(C([H])([H])[H])C([H])=C1[H]
Zagreb
154
37 Flag
37
Chi 3 C
3.16808
Chi 3 P
11.0158
Chi V 0
13.6961
Chi V 1
8.75846
Chi V 2
8.76168
C Count
19
Kappa 1
16.1939
Kappa 2
4.6364
Kappa 3
1.62858
Mol Log P
1.9122
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
85.271
Chi 3 Ch
0
Dipole X
-3.60331
Dipole Y
5.53861
Dipole Z
0.93328
Iac Mean
1.38382
In Ch Ikey
VEVVCHBAZIRPBB-MTVNJVDJSA-N
Is Chiral
0
Ob Score
63.29362963.2936294363.294
Suppress
0
Tcm Name
桃仁
Admet Bbb
-1.135
Chi V 3 C
2.1463
Chi V 3 P
7.92078
Es Sum D O
24.994
Es Sum T N
0
E Adj Equ
426.155
E Adj Mag
648.242
Hba Count
3
Hbd Count
1
Iac Total
63.6561
Jurs Rasa
0.61224
Jurs Rncg
0.1931
Jurs Rncs
8.6902
Jurs Rpcg
0.32066
Jurs Rpcs
0.3098
Jurs Rpsa
0.38775
Jurs Sasa
459.976
Jurs Tasa
281.62
Jurs Tpsa
178.356
Num Atoms
24
Num Bonds
28
Num Rings
5
Shadow Xy
69.1175
Shadow Xz
55.6152
Shadow Yz
43.9432
Shadow Nu
1.47282
Tcm Name2
Prunus persica
V Adj Equ
265.034
V Adj Mag
325.212
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/桃仁/Prunus persica/3D/2,3-didehydro GA70.mol2
Chi V 3 Ch
0
Dipole Mag
6.67316
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
20.747
Es Sum Ss O
5.973
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.9942
Kappa 2 Am
4.08661
Kappa 3 Am
1.39818
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
2
Num Rings7
0
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
4.129
Es Sum Dds N
0
Es Sum Ds Ch
3.827
Es Sum Dss C
-0.182
Es Sum S Ch3
1.818
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-382.205
Jurs Dpsa 3
71.7401
Jurs Fnsa 1
0.91546
Jurs Fnsa 2
-1.86057
Jurs Fnsa 3
-0.1498
Jurs Fpsa 1
0.08453
Jurs Fpsa 2
0.0716
Jurs Fpsa 3
0.00617
Jurs Pnsa 1
421.09
Jurs Pnsa 2
-855.816
Jurs Pnsa 3
-68.9012
Jurs Ppsa 1
38.8857
Jurs Ppsa 3
2.83889
Jurs Wnsa 1
193.691
Jurs Wnsa 2
-393.655
Jurs Wnsa 3
-31.6929
Jurs Wpsa 1
17.8865
Jurs Wpsa 3
1.30582
Num Pi Bonds
0
Tcm Name En
TAO REN
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
85.162
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
2.336
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.636
Es Sum Sss Nh
0
Es Sum Ssss C
-2.094
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
1.186
Admet Ext Ppb
-3.30976
Drug Likeness
0.567
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
2
Es Count Dss C
3
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
22
Num Ring Bonds
21
Organic Count
24
Rad Of Gyration
2.58913
Shadow Xyfrac
0.7107
Shadow Xzfrac
0.68516
Shadow Yzfrac
0.66549
Strain Energy
15.62
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
330.147
Molecular Sasa
451.684
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9339
Shadow Ylength
8.89452
Shadow Zlength
7.42373
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
3
Isomeric Smiles
C[C@@]12C=CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3C[C@@H]([C@H](C4)C(=C)C5)O)C(=O)O)OC2=O
Molecular Savol
393.874
Molecule Weight
330.41
Num Atom Classes
24
Num Bridge Bonds
18
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.49601
Admet Solubility
-3.078
Canonical Smiles
CC12C=CCC3(C1C(C45C3CC(C(C4)C(=C)C5)O)C(=O)O)OC2=O
Minimized Energy
73.47
Molecular Weight
330.150
Molecular Volume
261.02
Molecular Weight
330.375
Num Macro Chains
0
Molecular Formula
C19H22O5
Molecular Formula
C19H22O5
Molecular Formula
C19H22O5
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
24
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
147.364
Num Bridge Head Atoms
4
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.867
Admet Ext Hepatotoxic
-6.87638
Admet Unknown Alog P98
0
Molecular Surface Area
304.84
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
83.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.326
Admet Ext Ppb Applicability#Md
8.5178
Fda Maximum Daily Dose (Fdamdd)
0.863
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.72243
Admet Ext Ppb Applicability#Mdpvalue
0.999698
Molecular Fractional Polar Surface Area
0.274
Admet Ext Hepatotoxic Applicability#Md
8.41005
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.498157
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.744381
Quantitative Estimate Of Drug Likeness（Qed）
0.567