ITCMDBv1
IngredientID 45224

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

C20H18O6

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Herb: 2Ingredient: 1Target: 11Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
45224
Core Entity Id
88235
Source Entity Count
1
Preferred Name
1-(4-hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxyphenyl)-1,6-heptadiene-3,5-dione
Name En
Pubchem Id
5469426
Smiles Canonical
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
Molecular Formula
C20H18O6
Molecular Weight
354.3530
Inchikey
FFRFJIZJLZXEJX-YPCIICBESA-N
Inchi
InChI=1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2+,7-3+
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.3280
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
7
Drug Likeness
Polar Surface Area
104.0600
Molecular Volume
267.1900
Alogp
3.3280

Names

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

Name
1-(4-hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxyphenyl)-1,6-heptadiene-3,5-dione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-(4-hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxyphenyl)-1,6-heptadiene-3,5-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
姜黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG HUANG
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
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

姜黄JIANG HUANG8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN017736
Etcm Ingredient
1-(4-hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxyphenyl)-1,6-heptadiene-3,5-dione
Itcmdb Generated
ITX-INGREDIENT-2E533CB32C49ITX-INGREDIENT-39C2D30314F1

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.4116
Jx
1.89244
Jy
1.96621
Bic
0.65488
Cic
1.28883
Phi
6.7095
Sic
0.7258
Log D
3.804
Sc 0
26
Sc 1
27
Sc 2
36
Alog P
3.328
Chi 0
19.1041
Chi 1
12.3842
Chi 2
11.0591
Pmi X
116.477
Energy
28.43
Sc 3 C
8
Sc 3 P
42
Smiles
C([H])(/c1c([H])c([H])c(O[H])c(OC([H])([H])[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
126
37 Flag
37
Chi 3 C
1.85937
Chi 3 P
8.64239
Chi V 0
14.047
Chi V 1
7.69598
Chi V 2
5.4555
C Count
20
Kappa 1
22.2908
Kappa 2
11.1111
Kappa 3
7.5102
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
98.618
Chi 3 Ch
0
Dipole X
-0.39887
Dipole Y
2.8397
Dipole Z
0.00038
Iac Mean
1.43654
Is Chiral
0
Tcm Name
姜黄
Chi V 3 C
0.61169
Chi V 3 P
3.47506
Es Sum D O
23.691
Es Sum T N
0
E Adj Equ
339.036
E Adj Mag
444.235
Hba Count
3
Hbd Count
3
Iac Total
63.208
Jurs Rasa
0.63236
Jurs Rncg
0.14926
Jurs Rncs
7.13283
Jurs Rpcg
0.19143
Jurs Rpcs
1.47954
Jurs Rpsa
0.36763
Jurs Sasa
602.707
Jurs Tasa
381.128
Jurs Tpsa
221.578
Num Atoms
26
Num Bonds
27
Num Rings
2
Shadow Xy
104.622
Shadow Xz
58.9112
Shadow Yz
23.8679
Shadow Nu
6.04814
V Adj Equ
271.591
V Adj Mag
310.764
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-hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxyphenyl)-1,6-heptadiene-3,5-dione.mol2
Chi V 3 Ch
0
Dipole Mag
2.86758
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
28.131
Es Sum Ss O
4.981
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.4251
Kappa 2 Am
8.98051
Kappa 3 Am
5.85338
Num Chains
7
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
8.763
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.915
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.493
Es Sum Dss C
-0.768
Es Sum S Ch3
1.423
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-325.435
Jurs Dpsa 3
94.2527
Jurs Fnsa 1
0.76997
Jurs Fnsa 2
-1.84771
Jurs Fnsa 3
-0.13912
Jurs Fpsa 1
0.23002
Jurs Fpsa 2
0.19577
Jurs Fpsa 3
0.01726
Jurs Pnsa 1
464.071
Jurs Pnsa 2
-1113.63
Jurs Pnsa 3
-83.8464
Jurs Ppsa 1
138.636
Jurs Ppsa 3
10.4063
Jurs Wnsa 1
279.698
Jurs Wnsa 2
-671.189
Jurs Wnsa 3
-50.5348
Jurs Wpsa 1
83.5568
Jurs Wpsa 3
6.27194
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
105.978
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.3
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
6
Num H Donors
3
Admet Alog P98
3.328
Admet Ext Ppb
2.40621
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
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
18
Num Ring Bonds
12
Organic Count
26
Rad Of Gyration
5.46769
Shadow Xyfrac
0.57833
Shadow Xzfrac
0.8425
Shadow Yzfrac
0.79797
Strain Energy
31.54
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
354.11
Molecular Sasa
573.087
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.5648
Shadow Ylength
8.79671
Shadow Zlength
3.40018
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
4
Molecular Savol
510.756
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.12022
Admet Solubility
-3.234
Minimized Energy
-3.11
Molecular Weight
354.110
Molecular Volume
267.19
Molecular Weight
354.353
Num Macro Chains
0
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
182.865
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.515
Admet Ext Hepatotoxic
-6.78773
Admet Unknown Alog P98
0
Molecular Surface Area
362.59
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
6
Molecular Polar Surface Area
104.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.319
Admet Ext Ppb Applicability#Md
11.2437
Fda Maximum Daily Dose (Fdamdd)
0.725
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.8597
Admet Ext Ppb Applicability#Mdpvalue
0.363037
Molecular Fractional Polar Surface Area
0.286
Admet Ext Hepatotoxic Applicability#Md
9.53856
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00398
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.217307
Quantitative Estimate Of Drug Likeness（Qed）
0.401