ITCMDBv1
IngredientID 8098

7,3'-dihydroxy-5'-methoxy isoflavone

C16H12O5

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Herb: 3Ingredient: 1Target: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8098
Core Entity Id
12173
Source Entity Count
1
Preferred Name
7,3'-dihydroxy-5'-methoxy isoflavone
Name En
Pubchem Id
66728338
Smiles Canonical
COc1cc(O)cc(-c2coc3cc(O)ccc3c2=O)c1
Molecular Formula
C16H12O5
Molecular Weight
284.2670
Inchikey
CJAXVEMKKDGDQM-UHFFFAOYSA-N
Inchi
InChI=1S/C16H12O5/c1-20-12-5-9(4-11(18)6-12)14-8-21-15-7-10(17)2-3-13(15)16(14)19/h2-8,17-18H,1H3
Isomeric Smiles
COC1=CC(=CC(=C1)O)C2=COC3=C(C2=O)C=CC(=C3)O
Cas Id
Ob Score
Mol Logp
2.8798
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.7560
Polar Surface Area
75.9900
Molecular Volume
206.8200
Alogp
2.3660

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
7,3'- Dihydroxy-5'-Methoxy Isoflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7,3'-dihydroxy-5'-methoxy isoflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7,3'-dihydroxy-5'-methoxy isoflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7,3'-dihydroxy-5'-methoxyisoflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7,3-dihydroxy-5-methoxyisoflavone
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
7,3'-Dihydroxy-5'-methoxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,3'-Dihydroxy-5'-methoxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
7,3'-dihydroxyl-5'-methoxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
7,3'-dihydroxyl-5'-methoxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-(3-hydroxy-5-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(3-hydroxy-5-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
947611-61-2
Role
alias
Source
HERB_v2
Preferred
No
Name
947611-61-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4213230
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4213230
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-49958
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-49958
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7717
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7717
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL571450
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL571450
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.

7,3'- Dihydroxy-5'-Methoxy Isoflavone7,3'-dihydroxy-5'-methoxyisoflavone7,3-dihydroxy-5-methoxyisoflavone降香Dalbergia7,3'-dihydroxyl-5'-methoxyisoflavone7-hydroxy-3-(3-hydroxy-5-methoxyphenyl)chromen-4-one947611-61-2CHEMBL4213230DA-49958FS-7717SCHEMBL5714507.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.

Herb
HBIN012915
Npass
NPC191741
Tcmid
42058
Sym Map
SMIT21937
Pub Chem
66728338
Tcmbank
TCMBANKIN002366TCMBANKIN035304
Etcm Ingredient
7,3'-dihydroxy-5'-methoxyisoflavone
Itcmdb Generated
ITX-INGREDIENT-366ADF08E27BITX-INGREDIENT-BF5B0ED530E8ITX-INGREDIENT-F915C79B2151

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.72565
Jx
1.98611
Jy
2.07883
Bic
0.75201
Cic
0.66666
Phi
3.40385
Sic
0.84821
Log D
2
Sc 0
21
Sc 1
23
Sc 2
33
Type
Other ingredients
Alog P
2.366
Chi 0
14.9828
Chi 1
10.0797
Chi 2
9.28911
In Ch I
InChI=1S/C16H12O5/c1-20-12-5-9(4-11(18)6-12)14-8-21-15-7-10(17)2-3-13(15)16(14)19/h2-8,17-18H,1H3
Mol Wt
284.2669999999999
Pmi X
103.266
Energy
31.49
Sc 3 C
8
Sc 3 P
44
Smiles
c1(O[H])c([H])c(OC([H])=C(c2c([H])c(OC([H])([H])[H])c([H])c(O[H])c2[H])C3=O)c3c([H])c1[H]
Zagreb
112
37 Flag
37
Chi 3 C
1.57942
Chi 3 P
7.78464
Chi V 0
11.1606
Chi V 1
6.21229
Chi V 2
4.57867
C Count
16
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.3471
Mol Log P
2.879800000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
75.591
Chi 3 Ch
0
Dipole X
1.35532
Dipole Y
1.18192
Dipole Z
0.00046
Iac Mean
1.44957
In Ch Ikey
CJAXVEMKKDGDQM-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
降香
Admet Bbb
-0.638
Chi V 3 C
0.55474
Chi V 3 P
3.19618
Es Sum D O
12.487
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
47.8358
Jurs Rasa
0.61923
Jurs Rncg
0.19942
Jurs Rncs
10.2994
Jurs Rpcg
0.27252
Jurs Rpcs
1.90885
Jurs Rpsa
0.38076
Jurs Sasa
448.546
Jurs Tasa
277.755
Jurs Tpsa
170.791
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.9224
Shadow Xz
39.2269
Shadow Yz
24.8442
Shadow Nu
4.0981
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/降香/3D/7,3-dihydroxy-5-methoxyisoflavone.mol2
Chi V 3 Ch
0
Dipole Mag
1.79829
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
19.081
Es Sum Ss O
10.464
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6629
Kappa 2 Am
5.23174
Kappa 3 Am
2.50558
Num Hdonors
2
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
8.846
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.612
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.303
Es Sum Dss C
0.061
Es Sum S Ch3
1.476
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-187.215
Jurs Dpsa 3
69.9121
Jurs Fnsa 1
0.70869
Jurs Fnsa 2
-1.28216
Jurs Fnsa 3
-0.13751
Jurs Fpsa 1
0.2913
Jurs Fpsa 2
0.21145
Jurs Fpsa 3
0.01835
Jurs Pnsa 1
317.88
Jurs Pnsa 2
-575.106
Jurs Pnsa 3
-61.6784
Jurs Ppsa 1
130.666
Jurs Ppsa 3
8.23376
Jurs Wnsa 1
142.584
Jurs Wnsa 2
-257.962
Jurs Wnsa 3
-27.6656
Jurs Wpsa 1
58.6096
Jurs Wpsa 3
3.69322
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
76.791
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
2
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
5
Num H Donors
2
Admet Alog P98
2.366
Admet Ext Ppb
-1.66094
Drug Likeness
0.756
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
1
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.42026
Shadow Xyfrac
0.6295
Shadow Xzfrac
0.82777
Shadow Yzfrac
0.80193
Strain Energy
33.21
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
284.068
Molecular Sasa
459.962
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9356
Shadow Ylength
9.11054
Shadow Zlength
3.4005
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1)O)C2=COC3=C(C2=O)C=CC(=C3)O
Molecular Savol
410.448
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.826356
Admet Solubility
-3.195
Canonical Smiles
COC1=CC(=CC(=C1)O)C2=COC3=C(C2=O)C=CC(=C3)O
Herb Alias Names
7,3'-Dihydroxy-5'-methoxyisoflavone947611-61-2SCHEMBL571450CHEMBL42132307,3'-dihydroxyl-5'-methoxyisoflavoneFS-7717DA-499587-hydroxy-3-(3-hydroxy-5-methoxyphenyl)chromen-4-one
Minimized Energy
-1.72
Molecular Weight
284.070
Molecular Volume
206.82
Molecular Weight
284.263
Num Macro Chains
0
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.91
Admet Ext Hepatotoxic
1.87694
Admet Unknown Alog P98
0
Molecular Surface Area
271.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.275
Admet Ext Ppb Applicability#Md
9.70726
Fda Maximum Daily Dose (Fdamdd)
0.872
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.93141
Admet Ext Ppb Applicability#Mdpvalue
0.956741
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
9.65131
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.129045
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.178932
Quantitative Estimate Of Drug Likeness（Qed）
0.756