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Herb: 2Ingredient: 1Target: 6Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22822
- Core Entity Id
- 28552
- Source Entity Count
- 1
- Preferred Name
- Isoparvifuran
- Name En
- Pubchem Id
- 617473
- Smiles Canonical
- COc1cc2oc(C)c(-c3ccccc3)c2cc1O
- Molecular Formula
- C16H14O3
- Molecular Weight
- 254.2850
- Inchikey
- DGWJMRXLDPVLRI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O3/c1-10-16(11-6-4-3-5-7-11)12-8-13(17)15(18-2)9-14(12)19-10/h3-9,17H,1-2H3
- Isomeric Smiles
- CC1=C(C2=CC(=C(C=C2O1)OC)O)C3=CC=CC=C3
- Cas Id
- 112766-96-8
- Ob Score
- 43.5990
- Mol Logp
- 4.1224
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7480
- Polar Surface Area
- 42.6000
- Molecular Volume
- 200.9900
- Alogp
- 3.5390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoparvifuran
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isoparvifuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoparvifuran
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoparvifuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoparvifuran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isoparvifuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
降香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dalbergia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5-Hydroxy-6-methoxy-2-methyl-3-phenylbenzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-6-methoxy-2-methyl-3-phenylbenzofuran
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-6-methoxy-2-methyl-3-phenylbenzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxy-2-methyl-3-phenyl-1-benzofuran-5-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxy-2-methyl-3-phenyl-1-benzofuran-5-ol #
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methoxy-2-methyl-3-phenyl-1-benzofuran-5-ol
Role
alias
Source
TCMBank
Preferred
No
Name
6-methoxy-2-methyl-3-phenyl-5-benzofuranol
Role
alias
Source
TCMBank
Preferred
No
Name
6-methoxy-2-methyl-3-phenyl-benzofuran-5-ol
Role
alias
Source
TCMBank
Preferred
No
Name
DGWJMRXLDPVLRI-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
DGWJMRXLDPVLRI-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.化瘀止血药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
stasis-resolving hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
降香Dalbergia5-Hydroxy-6-methoxy-2-methyl-3-phenylbenzofuran6-Methoxy-2-methyl-3-phenyl-1-benzofuran-5-ol6-Methoxy-2-methyl-3-phenyl-1-benzofuran-5-ol #6-methoxy-2-methyl-3-phenyl-5-benzofuranol6-methoxy-2-methyl-3-phenyl-benzofuran-5-olDGWJMRXLDPVLRI-UHFFFAOYSA-N7.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
112766-96-8
Herb
HBIN031011
Npass
NPC274468
Tcmsp
MOL008302
Sym Map
SMIT09610
Pub Chem
617473
Tcmbank
TCMBANKIN043510
Etcm Ingredient
Isoparvifuran
Itcmdb Generated
ITX-INGREDIENT-4115484613AA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.43162
Jx
2.25058
Jy
2.33267
Bic
0.70638
Cic
0.8163
Phi
2.85472
Sic
0.80783
Log D
3.513
Sc 0
19
Sc 1
21
Sc 2
30
Type
Other ingredients
Alog P
3.539
Chi 0
13.4054
Chi 1
9.2027
Chi 2
8.22937
In Ch I
InChI=1S/C16H14O3/c1-10-16(11-6-4-3-5-7-11)12-8-13(17)15(18-2)9-14(12)19-10/h3-9,17H,1-2H3
Mol Wt
254.285
Pmi X
98.8451
Cas Id
112766-96-8
Energy
57.72
Sc 3 C
7
Sc 3 P
42
Smiles
c1(O[H])c([H])c(c(c2c([H])c([H])c([H])c([H])c2[H])c(C([H])([H])[H])o3)c3c([H])c1OC([H])([H])[H]
Zagreb
102
37 Flag
37
Chi 3 C
1.21859
Chi 3 P
7.2042
Chi V 0
10.8052
Chi V 1
6.05961
Chi V 2
4.41948
C Count
16
Kappa 1
13.9592
Kappa 2
5.78
Kappa 3
2.61224
Mol Log P
4.122420000000004
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.033
Chi 3 Ch
0
Dipole X
-1.52129
Dipole Y
3.13414
Dipole Z
-0.00058
Iac Mean
1.34567
In Ch Ikey
DGWJMRXLDPVLRI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
43.59943.5993485343.599349
Suppress
0
Tcm Name
降香
Admet Bbb
0.27
Chi V 3 C
0.50246
Chi V 3 P
3.22798
Es Sum D O
0
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
2
Hbd Count
1
Iac Total
44.4072
Jurs Rasa
0.7972
Jurs Rncg
0.26274
Jurs Rncs
12.3871
Jurs Rpcg
0.23941
Jurs Rpcs
1.50348
Jurs Rpsa
0.20279
Jurs Sasa
433.242
Jurs Tasa
345.382
Jurs Tpsa
87.8598
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
74.837
Shadow Xz
37.726
Shadow Yz
25.0648
Shadow Nu
3.94187
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/降香/3D/isoparvifuran.mol2
Chi V 3 Ch
0
Dipole Mag
3.48384
Es Sum Aa N
0
Es Sum Aa O
5.759
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.922
Es Sum Ss O
5.097
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9607
Kappa 2 Am
4.53483
Kappa 3 Am
1.92966
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
13.392
Es Sum Aa Nh
0
Es Sum Aaa C
1.604
Es Sum Aas C
3.444
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
Es Sum S Ch3
3.445
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-183.021
Jurs Dpsa 3
45.6119
Jurs Fnsa 1
0.71122
Jurs Fnsa 2
-0.96945
Jurs Fnsa 3
-0.09242
Jurs Fpsa 1
0.28877
Jurs Fpsa 2
0.12926
Jurs Fpsa 3
0.01286
Jurs Pnsa 1
308.132
Jurs Pnsa 2
-420.006
Jurs Pnsa 3
-40.0367
Jurs Ppsa 1
125.111
Jurs Ppsa 3
5.57516
Jurs Wnsa 1
133.496
Jurs Wnsa 2
-181.964
Jurs Wnsa 3
-17.3456
Jurs Wpsa 1
54.2032
Jurs Wpsa 3
2.41539
Num Pi Bonds
0
Tcm Name En
Dalbergia
Level1 Name
7.止血药(25-26)
Level2 Name
2.化瘀止血药(5-5)
Admet Psa 2 D
42.299
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
1
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
3
Num H Donors
1
Admet Alog P98
3.539
Admet Ext Ppb
5.76791
Drug Likeness
0.748
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.67158
Shadow Xyfrac
0.60741
Shadow Xzfrac
0.82679
Shadow Yzfrac
0.80193
Strain Energy
34.39
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
254.094
Molecular Sasa
445.575
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4113
Shadow Ylength
9.18665
Shadow Zlength
3.40227
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=C(C2=CC(=C(C=C2O1)OC)O)C3=CC=CC=C3
Molecular Savol
394.75
Molecule Weight
254.3
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.67651
Admet Solubility
-4.456
Canonical Smiles
CC1=C(C2=CC(=C(C=C2O1)OC)O)C3=CC=CC=C3
Herb Alias Names
5-Hydroxy-6-methoxy-2-methyl-3-phenylbenzofuran6-Methoxy-2-methyl-3-phenyl-1-benzofuran-5-olDGWJMRXLDPVLRI-UHFFFAOYSA-N6-Methoxy-2-methyl-3-phenyl-1-benzofuran-5-ol #
Minimized Energy
23.33
Molecular Weight
254.090
Molecular Volume
200.99
Molecular Weight
254.281
Num Macro Chains
0
Molecular Formula
C16H14O3
Molecular Formula
C16H14O3
Molecular Formula
C16H14O3
Num Rotatable Bonds
2
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
74.9224
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.721
Admet Ext Hepatotoxic
2.92319
Admet Unknown Alog P98
0
Molecular Surface Area
261.21
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
3
Molecular Polar Surface Area
42.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.168
Admet Ext Ppb Applicability#Md
13.2652
Fda Maximum Daily Dose (Fdamdd)
0.547
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.2474
Admet Ext Ppb Applicability#Mdpvalue
0.002176
Molecular Fractional Polar Surface Area
0.163
Admet Ext Hepatotoxic Applicability#Md
14.0817
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.748