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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19267
- Core Entity Id
- 24594
- Source Entity Count
- 1
- Preferred Name
- Flemiphilippinin c
- Name En
- Pubchem Id
- 5317360
- Smiles Canonical
- COc1cc(-c2coc3c(CC=C(C)C)c4c(c(O)c3c2=O)C=CC(C)(C)O4)ccc1O
- Molecular Formula
- C26H26O6
- Molecular Weight
- 434.4880
- Inchikey
- QGXIIQMVACEMFG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H26O6/c1-14(2)6-8-17-24-16(10-11-26(3,4)32-24)22(28)21-23(29)18(13-31-25(17)21)15-7-9-19(27)20(12-15)30-5/h6-7,9-13,27-28H,8H2,1-5H3
- Isomeric Smiles
- CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC(=C(C=C4)O)OC)O)C=CC(O2)(C)C)C
- Cas Id
- 133830-92-9
- Ob Score
- 47.6618
- Mol Logp
- 5.5727
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5220
- Polar Surface Area
- 85.2200
- Molecular Volume
- 344.3700
- Alogp
- 5.0100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Flemiphilippinin C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Flemiphilippinin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Flemiphilippinin C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Flemiphilippinin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Flemiphilippinin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Flemiphilippinin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
蔓性千斤拔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAN XING QIAN JIN BA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Philippine Flemingia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
133830-92-9
Role
alias
Source
HERB_v2
Preferred
No
Name
133830-92-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 5-hydrozy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 5-hydrozy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(4'-Hydroxy-3'-methoxyphenyl)-5-hydroxy-2,2-dimethyl-10-prenyl-2H,6H-benzo-(1,2-b-5,4-b')dipyran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(4'-Hydroxy-3'-methoxyphenyl)-5-hydroxy-2,2-dimethyl-10-prenyl-2H,6H-benzo-(1,2-b-5,4-b')dipyran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID4080882
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID4080882
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80158391
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80158391
Role
alias
Source
HERB_v2
Preferred
No
Name
flemiphilippinin c
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蔓性千斤拔MAN XING QIAN JIN BAPhilippine Flemingia133830-92-92H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 5-hydrozy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one7-(4'-Hydroxy-3'-methoxyphenyl)-5-hydroxy-2,2-dimethyl-10-prenyl-2H,6H-benzo-(1,2-b-5,4-b')dipyran-6-oneDTXCID4080882DTXSID80158391
Cross References
Trusted external identifiers retained for this final record.
Cas
133830-92-9
Herb
HBIN026580
Npass
NPC158040
Tcmid
7826
Tcmsp
MOL000665
Sym Map
SMIT03213
Pub Chem
5317360
Tcmbank
TCMBANKIN045463
Etcm Ingredient
Flemiphilippinin C
Itcmdb Generated
ITX-INGREDIENT-04009E7C9638
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.11672
Jx
1.8374
Jy
1.91408
Bic
0.7496
Cic
0.88327
Phi
5.74886
Sic
0.82334
Log D
4.826
Sc 0
32
Sc 1
35
Sc 2
53
Type
Other ingredients
Alog P
5.01
Chi 0
23.2064
Chi 1
15.125
Chi 2
14.7892
In Ch I
InChI=1S/C26H26O6/c1-14(2)6-8-17-24-16(10-11-26(3,4)32-24)22(28)21-23(29)18(13-31-25(17)21)15-7-9-19(27)20(12-15)30-5/h6-7,9-13,27-28H,8H2,1-5H3
Mol Wt
434.4880000000002
Pmi X
350.691
Cas Id
133830-92-9
Energy
41.66
Sc 3 C
16
Sc 3 P
72
Smiles
C1(C([H])([H])[H])(C([H])([H])[H])Oc(c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(OC([H])=C(c2c([H])c(OC([H])([H])[H])c(O[H])c([H])c2[H])C3=O)c3c4O[H])c4C([H])=C1[H]
Zagreb
176
Chi 3 C
3.36081
Chi 3 P
12.0955
Chi V 0
18.776
Chi V 1
10.3497
Chi V 2
8.66365
Kappa 1
25.1037
Kappa 2
9.93236
Kappa 3
5.03472
Mol Log P
5.572700000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
124.226
Chi 3 Ch
0
Dipole X
2.58355
Dipole Y
1.55137
Dipole Z
-0.04184
Iac Mean
1.37638
In Ch Ikey
QGXIIQMVACEMFG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
47.6617517247.66175247.662
Suppress
0
Tcm Name
蔓性千斤拔
Chi V 3 C
1.7282
Chi V 3 P
5.49975
Es Sum D O
13.534
Es Sum T N
0
E Adj Equ
520.358
E Adj Mag
713.16
Hba Count
4
Hbd Count
2
Iac Total
79.8303
Jurs Rasa
0.79933
Jurs Rncg
0.14175
Jurs Rncs
4.70833
Jurs Rpcg
0.18642
Jurs Rpcs
1.39583
Jurs Rpsa
0.20066
Jurs Sasa
646.017
Jurs Tasa
516.383
Jurs Tpsa
129.634
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
119.35
Shadow Xz
58.5993
Shadow Yz
42.2623
Shadow Nu
2.92594
Tcm Name2
MAN XING QIAN JIN BA
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/3100.mol2
Reference
179
Chi V 3 Ch
0
Dipole Mag
3.01384
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
20.981
Es Sum Ss O
17.312
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.3284
Kappa 2 Am
8.23898
Kappa 3 Am
4.02444
Num Hdonors
2
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.6
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.604
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.036
Es Sum Dss C
0.983
Es Sum S Ch3
9.271
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-356.669
Jurs Dpsa 3
67.0415
Jurs Fnsa 1
0.77605
Jurs Fnsa 2
-1.96715
Jurs Fnsa 3
-0.08871
Jurs Fpsa 1
0.22394
Jurs Fpsa 2
0.24084
Jurs Fpsa 3
0.01507
Jurs Pnsa 1
501.343
Jurs Pnsa 2
-1270.81
Jurs Pnsa 3
-57.3038
Jurs Ppsa 1
144.674
Jurs Ppsa 3
9.73772
Jurs Wnsa 1
323.876
Jurs Wnsa 2
-820.966
Jurs Wnsa 3
-37.0192
Jurs Wpsa 1
93.462
Jurs Wpsa 3
6.29073
Num Pi Bonds
0
Tcm Name En
Philippine Flemingia
Admet Psa 2 D
85.722
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.486
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.56
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
5.01
Admet Ext Ppb
2.09982
Drug Likeness
0.522
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
3
Es Count S Ch3
5
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
6
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
22
Organic Count
32
Rad Of Gyration
4.0414
Shadow Xyfrac
0.57224
Shadow Xzfrac
0.58333
Shadow Yzfrac
0.59289
Strain Energy
34.81
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
434.173
Molecular Sasa
652.402
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.1443
Shadow Ylength
12.1652
Shadow Zlength
5.85942
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC(=C(C=C4)O)OC)O)C=CC(O2)(C)C)C
Molecular Savol
574.846
Molecule Weight
406.46
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.53221
Admet Solubility
-5.923
Canonical Smiles
CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC(=C(C=C4)O)OC)O)C=CC(O2)(C)C)C
Herb Alias Names
133830-92-95-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one7-(4'-Hydroxy-3'-methoxyphenyl)-5-hydroxy-2,2-dimethyl-10-prenyl-2H,6H-benzo-(1,2-b-5,4-b')dipyran-6-oneDTXSID801583912H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 5-hydrozy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano(3,2-g)chromen-6-oneDTXCID4080882
Minimized Energy
6.85
Molecular Weight
434.170
Molecular Volume
344.37
Molecular Weight
434.481
Num Macro Chains
0
Molecular Formula
C26H26O6
Molecular Formula
C26H26O6
Molecular Formula
C26H26O6
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-5.9
Admet Ext Hepatotoxic
-2.60478
Admet Unknown Alog P98
0
Molecular Surface Area
449.07
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
85.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.203
Admet Ext Ppb Applicability#Md
12.3864
Fda Maximum Daily Dose (Fdamdd)
0.595
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0627
Admet Ext Ppb Applicability#Mdpvalue
0.03661
Molecular Fractional Polar Surface Area
0.189
Admet Ext Hepatotoxic Applicability#Md
12.8741
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
3e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.522