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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35592
- Core Entity Id
- 42750
- Source Entity Count
- 1
- Preferred Name
- Triacetylhispidulin
- Name En
- Pubchem Id
- 5322009
- Smiles Canonical
- CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC(=O)C)OC)OC(=O)C
- Molecular Formula
- C22H18O9
- Molecular Weight
- 426.3770
- Inchikey
- HIOZFEXHRPPNDN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H18O9/c1-11(23)28-15-7-5-14(6-8-15)17-9-16(26)20-18(31-17)10-19(29-12(2)24)21(27-4)22(20)30-13(3)25/h5-10H,1-4H3
- Isomeric Smiles
- CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC(=O)C)OC)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2445
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4470
- Polar Surface Area
- 114.4300
- Molecular Volume
- 321.3900
- Alogp
- 2.4230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Triacetylhispidulin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Triacetylhispidulin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Triacetylhispidulin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
triacetylhispidulin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1178-23-0
Role
alias
Source
HERB_v2
Preferred
No
Name
1178-23-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:177065
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:177065
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101346666
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101346666
Role
alias
Source
HERB_v2
Preferred
No
Name
Hispidulin acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hispidulin acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Q63408663
Role
alias
Source
HERB_v2
Preferred
No
Name
Q63408663
Role
alias
Source
itcmdb_public
Preferred
No
Name
[4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-2-yl)phenyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-2-yl)phenyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
长管假茉莉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG GUAN JIA MO LI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Glorybower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1178-23-0CHEBI:177065DTXSID101346666Hispidulin acetateQ63408663[4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-2-yl)phenyl] acetate长管假茉莉CHANG GUAN JIA MO LIIndian Glorybower
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046891
Npass
NPC233788
Tcmid
21518
Pub Chem
5322009
Tcmbank
TCMBANKIN009318TCMBANKIN057446
Etcm Ingredient
Triacetylhispidulin
Itcmdb Generated
ITX-INGREDIENT-8C6B51B77963ITX-INGREDIENT-FF180418EDF0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.7442
Jx
1.96871
Jy
2.10169
Bic
0.68582
Cic
1.20999
Phi
6.63856
Sic
0.75576
Log D
2.423
Sc 0
31
Sc 1
33
Sc 2
47
Alog P
2.423
Chi 0
22.7064
Chi 1
14.6888
Chi 2
13.9474
In Ch I
InChI=1S/C22H18O9/c1-11(23)28-15-7-5-14(6-8-15)17-9-16(26)20-18(31-17)10-19(29-12(2)24)21(27-4)22(20)30-13(3)25/h5-10H,1-4H3
Mol Wt
426.3770000000002
Pmi X
311.645
Energy
61.74
Sc 3 C
12
Sc 3 P
60
Smiles
CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC(=O)C)OC)OC(=O)C
Zagreb
160
Chi 3 C
2.71451
Chi 3 P
10.0887
Chi V 0
17.1383
Chi V 1
9.03793
Chi V 2
6.39042
Kappa 1
25.6198
Kappa 2
11.4215
Kappa 3
6.53333
Mol Log P
3.244500000000001
Sc 3 Ch
0
Alog P Mr
106.906
Chi 3 Ch
0
Dipole X
-0.02677
Dipole Y
-1.80194
Dipole Z
0.00067
Iac Mean
1.49847
In Ch Ikey
HIOZFEXHRPPNDN-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
长管假茉莉
Chi V 3 C
0.80163
Chi V 3 P
3.99818
Es Sum D O
47.082
Es Sum T N
0
E Adj Equ
461.799
E Adj Mag
616.131
Hba Count
9
Hbd Count
0
Iac Total
73.4253
Jurs Rasa
0.69116
Jurs Rncg
0.12602
Jurs Rncs
0.48609
Jurs Rpcg
0.14033
Jurs Rpcs
1.32186
Jurs Rpsa
0.30883
Jurs Sasa
638.444
Jurs Tasa
441.268
Jurs Tpsa
197.175
Num Atoms
31
Num Bonds
33
Num Rings
3
Shadow Xy
121.219
Shadow Xz
54.1846
Shadow Yz
36.6191
Shadow Nu
5.54865
Tcm Name2
CHANG GUAN JIA MO LI
V Adj Equ
346.895
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/8493.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.80213
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
26.386
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.3476
Kappa 2 Am
9.20886
Kappa 3 Am
5.05002
Num Hdonors
0
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
4
Es Count T N
0
Es Sum Aa Ch
7.602
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.428
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.223
Es Sum Dss C
-2.131
Es Sum S Ch3
4.907
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
106.423
Jurs Dpsa 3
71.8616
Jurs Fnsa 1
0.41665
Jurs Fnsa 2
-1.13743
Jurs Fnsa 3
-0.07908
Jurs Fpsa 1
0.58334
Jurs Fpsa 2
1.09257
Jurs Fpsa 3
0.03348
Jurs Pnsa 1
266.01
Jurs Pnsa 2
-726.184
Jurs Pnsa 3
-50.4849
Jurs Ppsa 1
372.433
Jurs Ppsa 3
21.3767
Jurs Wnsa 1
169.833
Jurs Wnsa 2
-463.628
Jurs Wnsa 3
-32.2318
Jurs Wpsa 1
237.778
Jurs Wpsa 3
13.6478
Num Pi Bonds
0
Tcm Name En
Indian Glorybower
Admet Psa 2 D
113.853
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
9
Num H Donors
0
Admet Alog P98
2.423
Admet Ext Ppb
1.01191
Drug Likeness
0.447
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
5
Es Count S Ch3
4
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
9
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
31
Rad Of Gyration
3.91964
Shadow Xyfrac
0.49314
Shadow Xzfrac
0.84444
Shadow Yzfrac
0.82659
Strain Energy
44.22
Es Count Ss Ch2
0
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
426.095
Molecular Sasa
625.37
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.8689
Shadow Ylength
13.0273
Shadow Zlength
3.40062
Admet Bbb Level
4
Isomeric Smiles
CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC(=O)C)OC)OC(=O)C
Molecular Savol
556.635
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.21069
Admet Solubility
-3.519
Canonical Smiles
CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC(=O)C)OC)OC(=O)C
Herb Alias Names
Hispidulin acetate1178-23-0CHEBI:177065DTXSID101346666[4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-2-yl)phenyl] acetateQ63408663
Minimized Energy
17.52
Molecular Weight
426.100
Molecular Volume
321.39
Molecular Weight
426.373
Num Macro Chains
0
Molecular Formula
C22H18O9
Molecular Formula
C22H18O9
Molecular Formula
C22H18O9
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
8
Molecular Polar Sasa
154.162
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.725
Admet Ext Hepatotoxic
2.32378
Admet Unknown Alog P98
0
Molecular Surface Area
419.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
114.43
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.246
Admet Ext Ppb Applicability#Md
11.2786
Fda Maximum Daily Dose (Fdamdd)
0.419
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8619
Admet Ext Ppb Applicability#Mdpvalue
0.346204
Molecular Fractional Polar Surface Area
0.272
Admet Ext Hepatotoxic Applicability#Md
10.3816
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000422
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.036615
Quantitative Estimate Of Drug Likeness（Qed）
0.447