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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7174
- Core Entity Id
- 11156
- Source Entity Count
- 1
- Preferred Name
- 5-o-methylalloptaeroxylin
- Name En
- Pubchem Id
- 441968
- Smiles Canonical
- CC1=CC(=O)C2=C(C=C3C(=C2O1)C=CC(O3)(C)C)OC
- Molecular Formula
- C16H16O4
- Molecular Weight
- 272.3000
- Inchikey
- KADZFFQFRJPWDH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H16O4/c1-9-7-11(17)14-13(18-4)8-12-10(15(14)19-9)5-6-16(2,3)20-12/h5-8H,1-4H3
- Isomeric Smiles
- CC1=CC(=O)C2=C(C=C3C(=C2O1)C=CC(O3)(C)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.2942
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7990
- Polar Surface Area
- 44.7600
- Molecular Volume
- 224.6600
- Alogp
- 2.6720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-O-Methylalloptaeroxylin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-o-methylalloptaeroxylin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-o-methylalloptaeroxylin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-o-methylalloptaeroxylin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
35930-31-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
35930-31-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 5-methoxy-2,8,8-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 5-methoxy-2,8,8-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methoxy-2,8,8-trimethylpyrano[2,3-h]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxy-2,8,8-trimethylpyrano[2,3-h]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9C0W
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9C0W
Role
alias
Source
HERB_v2
Preferred
No
Name
C09014
Role
alias
Source
HERB_v2
Preferred
No
Name
C09014
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2108
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2108
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2164965
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2164965
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Methylalloptaeroxylin
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methylalloptaeroxylin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Perforatin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Perforatin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
牛筋果;阿比西尼亚牛筋果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU JIN GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Perforated Harrisonia ;Abyssinia Harrisonia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
35930-31-54H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 5-methoxy-2,8,8-trimethyl-5-methoxy-2,8,8-trimethylpyrano[2,3-h]chromen-4-oneAC1L9C0WC09014CHEBI:2108CHEMBL2164965O-MethylalloptaeroxylinPerforatin A牛筋果;阿比西尼亚牛筋果NIU JIN GUOPerforated Harrisonia ;Abyssinia Harrisonia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011860
Npass
NPC46869
Tcmid
14118
Pub Chem
441968
Tcmbank
TCMBANKIN001081TCMBANKIN056542
Etcm Ingredient
5-O-Methylalloptaeroxylin
Itcmdb Generated
ITX-INGREDIENT-99E48217F2FFITX-INGREDIENT-C8143B4CF894
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78418
Jx
2.17546
Jy
2.28713
Bic
0.78716
Cic
0.53774
Phi
2.89999
Sic
0.87557
Log D
2.672
Sc 0
20
Sc 1
22
Sc 2
34
Alog P
2.672
Chi 0
14.4912
Chi 1
9.40981
Chi 2
9.53004
In Ch I
InChI=1S/C16H16O4/c1-9-7-11(17)14-13(18-4)8-12-10(15(14)19-9)5-6-16(2,3)20-12/h5-8H,1-4H3
Mol Wt
272.3
Pmi X
141.09
Energy
29.33
Sc 3 C
11
Sc 3 P
45
Smiles
CC1=CC(=O)C2=C(C=C3C(=C2O1)C=CC(O3)(C)C)OC
Zagreb
112
Chi 3 C
2.44809
Chi 3 P
7.39901
Chi V 0
11.9424
Chi V 1
6.44837
Chi V 2
5.4549
Kappa 1
14.9174
Kappa 2
5.32525
Kappa 3
2.72
Mol Log P
3.294220000000003
Sc 3 Ch
0
Alog P Mr
78.037
Chi 3 Ch
0
Dipole X
1.82788
Dipole Y
-0.8797
Dipole Z
0.05386
Iac Mean
1.39214
In Ch Ikey
KADZFFQFRJPWDH-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
牛筋果;阿比西尼亚牛筋果
Admet Bbb
-0.026
Chi V 3 C
1.20882
Chi V 3 P
3.33383
Es Sum D O
12.187
Es Sum T N
0
E Adj Equ
283.399
E Adj Mag
413.947
Hba Count
4
Hbd Count
0
Iac Total
50.1173
Jurs Rasa
0.8528
Jurs Rncg
0.23701
Jurs Rncs
2.59034
Jurs Rpcg
0.24091
Jurs Rpcs
1.86202
Jurs Rpsa
0.14719
Jurs Sasa
445.494
Jurs Tasa
379.921
Jurs Tpsa
65.5734
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
72.1222
Shadow Xz
40.2085
Shadow Yz
38.2683
Shadow Nu
1.97587
Tcm Name2
NIU JIN GUO
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/5477.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.02926
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
16.979
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.2431
Kappa 2 Am
4.37961
Kappa 3 Am
2.1528
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.745
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.871
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.348
Es Sum Dss C
0.456
Es Sum S Ch3
7.221
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-138.273
Jurs Dpsa 3
34.9553
Jurs Fnsa 1
0.65519
Jurs Fnsa 2
-0.96301
Jurs Fnsa 3
-0.06154
Jurs Fpsa 1
0.3448
Jurs Fpsa 2
0.27615
Jurs Fpsa 3
0.01693
Jurs Pnsa 1
291.884
Jurs Pnsa 2
-429.014
Jurs Pnsa 3
-27.4114
Jurs Ppsa 1
153.611
Jurs Ppsa 3
7.54391
Jurs Wnsa 1
130.032
Jurs Wnsa 2
-191.123
Jurs Wnsa 3
-12.2116
Jurs Wpsa 1
68.4326
Jurs Wpsa 3
3.36076
Num Pi Bonds
0
Tcm Name En
Perforated Harrisonia ;Abyssinia Harrisonia*
Admet Psa 2 D
44.091
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
3
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
-0.394
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.672
Admet Ext Ppb
-0.955814
Drug Likeness
0.799
Es Count Aa Ch
1
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
3
Es Count Dss C
2
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
4
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.62632
Shadow Xyfrac
0.56434
Shadow Xzfrac
0.5954
Shadow Yzfrac
0.59166
Strain Energy
21.73
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
272.105
Molecular Sasa
449.39
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5514
Shadow Ylength
11.0634
Shadow Zlength
5.84619
Admet Bbb Level
2
Isomeric Smiles
CC1=CC(=O)C2=C(C=C3C(=C2O1)C=CC(O3)(C)C)OC
Molecular Savol
396.131
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.58907
Admet Solubility
-4.31
Canonical Smiles
CC1=CC(=O)C2=C(C=C3C(=C2O1)C=CC(O3)(C)C)OC
Herb Alias Names
Perforatin AO-Methylalloptaeroxylin35930-31-5CHEBI:2108CHEMBL2164965C090144H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 5-methoxy-2,8,8-trimethyl-AC1L9C0W5-methoxy-2,8,8-trimethylpyrano[2,3-h]chromen-4-one
Minimized Energy
7.6
Molecular Weight
272.100
Molecular Volume
224.66
Molecular Weight
272.29 g/mol
Num Macro Chains
0
Molecular Formula
C16H16O4
Molecular Formula
C16H16O4
Molecular Formula
C16H16O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.632
Admet Ext Hepatotoxic
-2.91303
Admet Unknown Alog P98
0
Molecular Surface Area
283.08
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
44.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.137
Admet Ext Ppb Applicability#Md
11.371
Fda Maximum Daily Dose (Fdamdd)
0.271
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0129
Admet Ext Ppb Applicability#Mdpvalue
0.303397
Molecular Fractional Polar Surface Area
0.158
Admet Ext Hepatotoxic Applicability#Md
10.2239
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000026
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0541
Quantitative Estimate Of Drug Likeness（Qed）
0.799