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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17397
- Core Entity Id
- 22506
- Source Entity Count
- 1
- Preferred Name
- Diphyllin
- Name En
- Pubchem Id
- 100492
- Smiles Canonical
- COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC
- Molecular Formula
- C21H16O7
- Molecular Weight
- 380.3520
- Inchikey
- VMEJANRODATDOF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC
- Cas Id
- 22055-22-7
- Ob Score
- 36.2280
- Mol Logp
- 3.6287
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6950
- Polar Surface Area
- 83.4500
- Molecular Volume
- 280.9100
- Alogp
- 3.3590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Diphyllin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Diphyllin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Diphyllin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Diphyllin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Diphyllin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
22055-22-7
Role
alias
Source
TCMBank
Preferred
No
Name
22055-22-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
22055-22-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-6,7-dimethoxy-9-[3,4-(methylenedioxy)phenyl]-naphtho[2,3-c]furan-1(3H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f][2]benzoxol-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isobenzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isobenzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isobenzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-(13-Benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
9-Benzo[1,3]dioxol-5-yl-4-hydroxy-6,7-dimethoxy-3H-naphtho[2,3-c]furan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
BAS 00442101
Role
alias
Source
TCMBank
Preferred
No
Name
C10559
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4645
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4645
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20176534
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20176534
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000106853
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000106853
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000106853
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 309691
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-309691
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-309691
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphtho(2,3-c)furan-1(3H)-one, 4-hydroxy-6,7-dimethoxy-9-(3,4-(methylenedioxy)phenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Naphtho(2,3-c)furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_135417
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_318204
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000111229
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-00276
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-W4PN5LDP26
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-W4PN5LDP26
Role
alias
Source
itcmdb_public
Preferred
No
Name
W4PN5LDP26
Role
alias
Source
HERB_v2
Preferred
No
Name
W4PN5LDP26
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00828203
Role
alias
Source
TCMBank
Preferred
No
Name
diphyllin
Role
alias
Source
TCMBank
Preferred
No
Name
爵床;窝儿七;山荷叶;爵床
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUE CHUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Creeping RosteIIuIaria
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
22055-22-74-Hydroxy-6,7-dimethoxy-9-[3,4-(methylenedioxy)phenyl]-naphtho[2,3-c]furan-1(3H)-one9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f][2]benzoxol-1-one9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isobenzofuran-1-one9-(13-Benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one9-Benzo[1,3]dioxol-5-yl-4-hydroxy-6,7-dimethoxy-3H-naphtho[2,3-c]furan-1-oneBAS 00442101C10559CHEBI:4645DTXSID20176534MLS000106853NSC 309691NSC-309691Naphtho(2,3-c)furan-1(3H)-one, 4-hydroxy-6,7-dimethoxy-9-(3,4-(methylenedioxy)phenyl)-Naphtho(2,3-c)furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-Oprea1_135417Oprea1_318204SMR000111229STOCK1N-00276UNII-W4PN5LDP26W4PN5LDP26ZINC00828203爵床;窝儿七;山荷叶;爵床JUE CHUANGCreeping RosteIIuIaria
Cross References
Trusted external identifiers retained for this final record.
Cas
22055-22-7
Hit
C0030
Herb
HBIN024214
Npass
NPC22130
Tcmid
6489
Tcmsp
MOL001699
Sym Map
SMIT04070
Tcm Id
4835
Pub Chem
100492
Tcmbank
TCMBANKIN024794TCMBANKIN055801
Etcm Ingredient
Diphyllin
Itcmdb Generated
ITX-INGREDIENT-4B538F8A983DITX-INGREDIENT-C9554ADECF41
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.87878
Jx
1.82865
Jy
1.92208
Bic
0.72162
Cic
0.92857
Phi
4.02271
Sic
0.80684
Log D
3.358
Sc 0
28
Sc 1
32
Sc 2
48
Type
Other ingredients
Alog P
3.359
Chi 0
19.4135
Chi 1
13.6177
Chi 2
12.3923
In Ch I
InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3
Mol Wt
380.3520000000001
Pmi X
345.066
Cas Id
22055-22-7
Energy
103.82
Sc 3 C
12
Sc 3 P
72
Smiles
COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC
Zagreb
160
Chi 3 C
1.89195
Chi 3 P
11.6861
Chi V 0
15.1977
Chi V 1
8.62716
Chi V 2
6.4741
Kappa 1
19.9336
Kappa 2
7.92187
Kappa 3
3.26003
Mol Log P
3.628700000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
98.113
Chi 3 Ch
0
Dipole X
0.03845
Dipole Y
-4.83167
Dipole Z
0.00032
Iac Mean
1.46192
In Ch Ikey
VMEJANRODATDOF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
36.22836.2284705636.228471
Suppress
0
Tcm Name
爵床;窝儿七;山荷叶;爵床
Admet Bbb
-0.426
Chi V 3 C
0.77432
Chi V 3 P
5.09876
Es Sum D O
12.521
Es Sum T N
0
E Adj Equ
459.637
E Adj Mag
632.156
Hba Count
6
Hbd Count
1
Iac Total
64.3248
Jurs Rasa
0.66958
Jurs Rncg
0.14925
Jurs Rncs
5.69314
Jurs Rpcg
0.23678
Jurs Rpcs
2.11602
Jurs Rpsa
0.33041
Jurs Sasa
537.459
Jurs Tasa
359.874
Jurs Tpsa
177.585
Num Atoms
28
Num Bonds
32
Num Rings
5
Shadow Xy
104.536
Shadow Xz
44.2828
Shadow Yz
32.6432
Shadow Nu
4.5646
Tcm Name2
JUE CHUANG
V Adj Equ
319.798
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/2578.mol2
Reference
6, 279, 658, 4206, 4612, 5508
Chi V 3 Ch
0
Dipole Mag
4.83182
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
10.824
Es Sum Ss O
26.906
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.4486
Kappa 2 Am
6.45532
Kappa 3 Am
2.53371
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.907
Es Sum Aa Nh
0
Es Sum Aaa C
1.189
Es Sum Aas C
4.399
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.478
Es Sum S Ch3
3.06
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
15.6365
Jurs Dpsa 3
79.8333
Jurs Fnsa 1
0.48545
Jurs Fnsa 2
-1.17047
Jurs Fnsa 3
-0.10518
Jurs Fpsa 1
0.51454
Jurs Fpsa 2
0.63911
Jurs Fpsa 3
0.04335
Jurs Pnsa 1
260.911
Jurs Pnsa 2
-629.079
Jurs Pnsa 3
-56.5293
Jurs Ppsa 1
276.548
Jurs Ppsa 3
23.3041
Jurs Wnsa 1
140.229
Jurs Wnsa 2
-338.104
Jurs Wnsa 3
-30.3821
Jurs Wpsa 1
148.633
Jurs Wpsa 3
12.525
Num Pi Bonds
0
Tcm Name En
Creeping RosteIIuIaria
Admet Psa 2 D
82.766
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
1
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.168
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
7
Num H Donors
1
Admet Alog P98
3.359
Admet Ext Ppb
7.65754
Drug Likeness
0.695
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
2
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
7
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
25
Organic Count
28
Rad Of Gyration
3.53869
Shadow Xyfrac
0.57605
Shadow Xzfrac
0.83689
Shadow Yzfrac
0.82109
Strain Energy
67.84
Es Count Ss Ch2
2
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
380.09
Molecular Sasa
559.56
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5412
Shadow Ylength
11.6767
Shadow Zlength
3.40471
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC
Molecular Savol
497.719
Molecule Weight
380.37
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.22148
Admet Solubility
-5.204
Canonical Smiles
COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC
Herb Alias Names
22055-22-79-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-oneUNII-W4PN5LDP26NSC-309691W4PN5LDP26MLS000106853CHEBI:4645DTXSID201765349-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isobenzofuran-1-one
Minimized Energy
35.98
Molecular Weight
380.090
Molecular Volume
280.91
Molecular Weight
380.35
Num Macro Chains
0
Molecular Formula
C21H16O7
Molecular Formula
C21H16O7
Molecular Formula
C21H16O7
Num Rotatable Bonds
3
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
28
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
109.146
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.901
Admet Ext Hepatotoxic
1.30506
Admet Unknown Alog P98
0
Molecular Surface Area
351.92
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
83.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.195
Admet Ext Ppb Applicability#Md
13.3316
Fda Maximum Daily Dose (Fdamdd)
0.404
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.7591
Admet Ext Ppb Applicability#Mdpvalue
0.001695
Molecular Fractional Polar Surface Area
0.237
Admet Ext Hepatotoxic Applicability#Md
12.3821
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000032
Quantitative Estimate Of Drug Likeness（Qed）
0.695