ITCMDBv1
IngredientID 41473

1-(4-hydroxyphenyl)-7-(3, 4-dihydroxyphenyl)-1, 6-heptadiene-3, 5-dione

C19H16O5

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Herb: 2Ingredient: 1Target: 8Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
41473
Core Entity Id
84484
Source Entity Count
1
Preferred Name
1-(4-hydroxyphenyl)-7-(3, 4-dihydroxyphenyl)-1, 6-heptadiene-3, 5-dione
Name En
Pubchem Id
25055438
Smiles Canonical
O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)c(O)c1
Molecular Formula
C19H16O5
Molecular Weight
324.3270
Inchikey
YZCBFQDXCIWDOS-BQYBEJQRSA-N
Inchi
InChI=1S/C19H16O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-11,20,23-24H,12H2/b8-3+,9-4+
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.3450
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
6
Drug Likeness
Polar Surface Area
94.8300
Molecular Volume
240.4400
Alogp
3.3450

Names

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

Name
1-(4-hydroxyphenyl)-7-(3, 4-dihydroxyphenyl)-1, 6-heptadiene-3, 5-dione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-(4-hydroxyphenyl)-7-(3, 4-dihydroxyphenyl)-1, 6-heptadiene-3, 5-dione
Role
preferred
Source
TCMBank
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN004651
Etcm Ingredient
1-(4-hydroxyphenyl)-7-(3, 4-dihydroxyphenyl)-1, 6-heptadiene-3, 5-dione
Itcmdb Generated
ITX-INGREDIENT-6192BD2F5FC6ITX-INGREDIENT-F7D368D061B5

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.07393
Jx
1.86468
Jy
1.92236
Bic
0.59929
Cic
1.51102
Phi
5.91989
Sic
0.67043
Log D
3.82
Sc 0
24
Sc 1
25
Sc 2
33
Alog P
3.345
Chi 0
17.5267
Chi 1
11.4356
Chi 2
10.3603
Pmi X
73.0352
Energy
28.24
Sc 3 C
7
Sc 3 P
37
Smiles
C([H])(/c1c([H])c([H])c(O[H])c([H])c1[H])=C([H])\C(=O)C([H])([H])C(=O)\C([H])=C([H])\c2c([H])c([H])c(O[H])c(O[H])c2[H]
Zagreb
116
37 Flag
37
Chi 3 C
1.74567
Chi 3 P
7.78237
Chi V 0
12.7161
Chi V 1
7.16694
Chi V 2
5.11575
C Count
19
Kappa 1
20.3136
Kappa 2
10.2222
Kappa 3
7.42439
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
92.154
Chi 3 Ch
0
Dipole X
-0.01918
Dipole Y
-1.1294
Dipole Z
-5e-05
Iac Mean
1.41392
Is Chiral
0
Tcm Name
姜黄
Admet Bbb
-0.656
Chi V 3 C
0.56275
Chi V 3 P
3.16437
Es Sum D O
23.487
Es Sum T N
0
E Adj Equ
304.062
E Adj Mag
398.93
Hba Count
2
Hbd Count
3
Iac Total
56.5569
Jurs Rasa
0.63113
Jurs Rncg
0.16996
Jurs Rncs
8.88726
Jurs Rpcg
0.24192
Jurs Rpcs
1.86982
Jurs Rpsa
0.36886
Jurs Sasa
562.934
Jurs Tasa
355.285
Jurs Tpsa
207.649
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
95.9743
Shadow Xz
58.9069
Shadow Yz
19.0407
Shadow Nu
6.03183
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/姜黄/structure/1-(4-hydroxyphenyl)-7-(3, 4-dihydroxyphenyl)-1, 6-heptadiene-3, 5-dione.mol2
Chi V 3 Ch
0
Dipole Mag
1.12955
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
27.724
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.4932
Kappa 2 Am
8.12188
Kappa 3 Am
5.70156
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
10.466
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.888
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.581
Es Sum Dss C
-0.714
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-428.163
Jurs Dpsa 3
88.0545
Jurs Fnsa 1
0.88029
Jurs Fnsa 2
-1.86928
Jurs Fnsa 3
-0.1445
Jurs Fpsa 1
0.1197
Jurs Fpsa 2
0.08061
Jurs Fpsa 3
0.01193
Jurs Pnsa 1
495.548
Jurs Pnsa 2
-1052.28
Jurs Pnsa 3
-81.3385
Jurs Ppsa 1
67.3858
Jurs Ppsa 3
6.71597
Jurs Wnsa 1
278.961
Jurs Wnsa 2
-592.365
Jurs Wnsa 3
-45.7882
Jurs Wpsa 1
37.9338
Jurs Wpsa 3
3.78065
Num Pi Bonds
0
Tcm Name En
JIANG HUANG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
97.048
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.269
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
5
Num H Donors
3
Admet Alog P98
3.345
Admet Ext Ppb
-0.214283
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
4
Es Count Dss C
2
Es Count S Ch3
0
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
24
Rad Of Gyration
5.55926
Shadow Xyfrac
0.64994
Shadow Xzfrac
0.84466
Shadow Yzfrac
0.77777
Strain Energy
30.81
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
324.1
Molecular Sasa
536.902
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.51
Shadow Ylength
7.19964
Shadow Zlength
3.4003
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
3
Molecular Savol
479.937
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.72503
Admet Solubility
-3.08
Minimized Energy
-2.57
Molecular Weight
324.100
Molecular Volume
240.44
Molecular Weight
324.327
Num Macro Chains
0
Molecular Formula
C19H16O5
Molecular Formula
C19H16O5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
176.834
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.469
Admet Ext Hepatotoxic
-5.92574
Admet Unknown Alog P98
0
Molecular Surface Area
327.23
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
94.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.329
Admet Ext Ppb Applicability#Md
9.74719
Fda Maximum Daily Dose (Fdamdd)
0.421
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.49013
Admet Ext Ppb Applicability#Mdpvalue
0.951377
Molecular Fractional Polar Surface Area
0.289
Admet Ext Hepatotoxic Applicability#Md
8.00561
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.230517
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.884741
Quantitative Estimate Of Drug Likeness（Qed）
0.431