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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32659
- Core Entity Id
- 39494
- Source Entity Count
- 1
- Preferred Name
- Sativanone
- Name En
- Pubchem Id
- 13886678
- Smiles Canonical
- COc1ccc([C@H]2COc3cc(O)ccc3C2=O)c(OC)c1
- Molecular Formula
- C17H16O5
- Molecular Weight
- 300.3100
- Inchikey
- JOVYBWHPTQRVNZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H16O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-8,14,18H,9H2,1-2H3
- Isomeric Smiles
- COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC
- Cas Id
- 70561-31-8
- Ob Score
- 85.6328
- Mol Logp
- 2.7683
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.9440
- Polar Surface Area
- 64.9900
- Molecular Volume
- 234.6100
- Alogp
- 2.7070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sativanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sativanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sativanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sativanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
sativanone
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
(3R)-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3-(2,4-dimethoxyphenyl)-7-hydroxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2,4-dimethoxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,4-dimethoxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-2',4'-dimethoxyisoflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-2',4'-dimethoxyisoflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
70561-31-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
70561-31-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174867
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174867
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8460
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8460
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12050464
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12050464
Role
alias
Source
itcmdb_public
Preferred
No
Name
sativanone
Role
alias
Source
TCMBank
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Dalbergia(3R)-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-chromanone(3R)-3-(2,4-dimethoxyphenyl)-7-hydroxy-chroman-4-one3-(2,4-dimethoxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one7-Hydroxy-2',4'-dimethoxyisoflavanone70561-31-8CHEBI:174867FS-8460LMPK120504647.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
70561-31-8
Herb
HBIN043206
Npass
NPC17807
Tcmid
19378
Tcmsp
MOL002999
Sym Map
SMIT05143
Pub Chem
13886678
Tcmbank
TCMBANKIN045063
Etcm Ingredient
Sativanone
Itcmdb Generated
ITX-INGREDIENT-6D63204811A9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73215
Jx
1.92823
Jy
2.02517
Bic
0.75333
Cic
0.72727
Phi
4.04264
Sic
0.83691
Log D
2.69
Sc 0
22
Sc 1
24
Sc 2
34
Type
Other ingredients
Alog P
2.707
Chi 0
15.6899
Chi 1
10.6346
Chi 2
9.36198
In Ch I
InChI=1S/C17H16O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-8,14,18H,9H2,1-2H3
Mol Wt
300.31
Pmi X
85.2827
Cas Id
70561-31-8
Energy
41.08
Sc 3 C
8
Sc 3 P
47
Smiles
c1(O[H])c([H])c(OC([H])([H])[C@]([H])(c2c(OC([H])([H])[H])c([H])c(OC([H])([H])[H])c([H])c2[H])C3=O)c3c([H])c1[H]
Zagreb
116
37 Flag
37
Chi 3 C
1.42683
Chi 3 P
8.32639
Chi V 0
12.3288
Chi V 1
6.85694
Chi V 2
5.01618
C Count
17
Kappa 1
16.8438
Kappa 2
7.26643
Kappa 3
3.44047
Mol Log P
2.768300000000001
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
80.354
Chi 3 Ch
0
Dipole X
-1.45327
Dipole Y
-0.30644
Dipole Z
0.17234
Iac Mean
1.42959
In Ch Ikey
JOVYBWHPTQRVNZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
85.63277185.6327714785.633
Suppress
0
Tcm Name
降香
Admet Bbb
-0.344
Chi V 3 C
0.57691
Chi V 3 P
3.7687
Es Sum D O
12.702
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
4
Hbd Count
1
Iac Total
54.3247
Jurs Rasa
0.7415
Jurs Rncg
0.19354
Jurs Rncs
10.0785
Jurs Rpcg
0.22706
Jurs Rpcs
1.20653
Jurs Rpsa
0.25849
Jurs Sasa
468.39
Jurs Tasa
347.315
Jurs Tpsa
121.075
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
83.6748
Shadow Xz
49.0085
Shadow Yz
25.1113
Shadow Nu
3.96289
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/降香/3D/sativanone.mol2
Chi V 3 Ch
0
Dipole Mag
1.49519
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
9.472
Es Sum Ss O
16.17
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.8694
Kappa 2 Am
5.98131
Kappa 3 Am
2.70295
Num Hdonors
1
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
9.86
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.957
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.052
Es Sum S Ch3
3.129
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-78.0835
Jurs Dpsa 3
56.9299
Jurs Fnsa 1
0.58335
Jurs Fnsa 2
-1.08755
Jurs Fnsa 3
-0.09814
Jurs Fpsa 1
0.41664
Jurs Fpsa 2
0.32091
Jurs Fpsa 3
0.02341
Jurs Pnsa 1
273.237
Jurs Pnsa 2
-509.395
Jurs Pnsa 3
-45.9633
Jurs Ppsa 1
195.153
Jurs Ppsa 3
10.9666
Jurs Wnsa 1
127.981
Jurs Wnsa 2
-238.596
Jurs Wnsa 3
-21.5287
Jurs Wpsa 1
91.4078
Jurs Wpsa 3
5.13664
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
64.906
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.206
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.447
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
2.707
Admet Ext Ppb
1.20167
Drug Likeness
0.944
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
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
5
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.45034
Shadow Xyfrac
0.63492
Shadow Xzfrac
0.75837
Shadow Yzfrac
0.7551
Strain Energy
37.2
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
300.1
Molecular Sasa
490.816
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0029
Shadow Ylength
8.23523
Shadow Zlength
4.03819
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC
Molecular Savol
433.436
Molecule Weight
300.33
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.355482
Admet Solubility
-3.759
Canonical Smiles
COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC
Herb Alias Names
70561-31-87-Hydroxy-2',4'-dimethoxyisoflavanone3-(2,4-dimethoxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-oneCHEBI:174867LMPK12050464FS-8460
Minimized Energy
3.88
Molecular Weight
300.100
Molecular Volume
234.61
Molecular Weight
300.306
Num Macro Chains
0
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
97.0842
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.32
Admet Ext Hepatotoxic
-0.361405
Admet Unknown Alog P98
0
Molecular Surface Area
299.52
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
64.99
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.197
Admet Ext Ppb Applicability#Md
11.6394
Fda Maximum Daily Dose (Fdamdd)
0.624
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.1964
Admet Ext Ppb Applicability#Mdpvalue
0.195484
Molecular Fractional Polar Surface Area
0.216
Admet Ext Hepatotoxic Applicability#Md
10.9532
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.015266
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007184
Quantitative Estimate Of Drug Likeness（Qed）
0.944