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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36407
- Core Entity Id
- 43660
- Source Entity Count
- 1
- Preferred Name
- Vestitone
- Name En
- Pubchem Id
- 439310
- Smiles Canonical
- COc1ccc([C@H]2COc3cc(O)ccc3C2=O)c(O)c1
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.2830
- Inchikey
- WQCJOKYOIJVEFN-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1
- Isomeric Smiles
- COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)O
- Cas Id
- 66211-83-4
- Ob Score
- 52.8250
- Mol Logp
- 2.4653
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8870
- Polar Surface Area
- 75.9900
- Molecular Volume
- 218.1400
- Alogp
- 2.4810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vestitone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vestitone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vestitone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vestitone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
vestitone
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
(-)-Vestitone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Vestitone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-vestitone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-vestitone
Role
alias
Source
itcmdb_public
Preferred
No
Name
158112-50-6
Role
alias
Source
HERB_v2
Preferred
No
Name
158112-50-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,2'-Dihydroxy-4'-methoxyisoflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
7,2'-Dihydroxy-4'-methoxyisoflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4216686
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4216686
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL213646
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL213646
Role
alias
Source
itcmdb_public
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
Name
(3R)-Vestitol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
降真香(降香)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG ZHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Odorate Rosewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3R)-vestitol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L973Q
Role
alias
Source
TCMBank
Preferred
No
Name
C00786
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16786
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60331403
Role
alias
Source
TCMBank
Preferred
No
Name
R-Vestitone
Role
alias
Source
TCMBank
Preferred
No
Name
驴豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LV DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Sainfoin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
降香Dalbergia(-)-Vestitone(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one(3R)-vestitone158112-50-62,3-Dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one7,2'-Dihydroxy-4'-methoxyisoflavanoneCHEMBL4216686SCHEMBL2136467.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal(3R)-Vestitol降真香(降香)JIANG ZHEN XIANGOdorate RosewoodAC1L973QC00786CHEBI:16786DTXSID60331403R-Vestitone驴豆LV DOUCommon Sainfoin
Cross References
Trusted external identifiers retained for this final record.
Cas
66211-83-4
Herb
HBIN047877HBIN009590
Npass
NPC133501
Tcmid
2242022422
Tcmsp
MOL003001
Sym Map
SMIT05145SMIT18164SMIT19823
Tcm Id
9940
Pub Chem
439310
Tcmbank
TCMBANKIN023800TCMBANKIN024911TCMBANKIN061705TCMBANKIN050964
Etcm Ingredient
Vestitone(3R)-Vestitol
Itcmdb Generated
ITX-INGREDIENT-105C9FFB1D49ITX-INGREDIENT-433565B50810ITX-INGREDIENT-1F29875B296DITX-INGREDIENT-29D4B7746ACDITX-INGREDIENT-5201F5095A41ITX-INGREDIENT-211C6F70CFC3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82088
Jx
1.91619
Jy
2.00432
Bic
0.77867
Cic
0.57142
Phi
3.56642
Sic
0.8699
Log D
2.464
Sc 0
21
Sc 1
23
Sc 2
33
Type
Other ingredients
Alog P
2.481
Chi 0
14.9828
Chi 1
10.0966
Chi 2
9.17094
In Ch I
InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1
Mol Wt
286.283
Pmi X
67.1079
Cas Id
66211-83-4
Energy
40.65
Sc 3 C
8
Sc 3 P
45
Smiles
c1(O[H])c([H])c(OC([H])([H])[C@]([H])(c2c(O[H])c([H])c(OC([H])([H])[H])c([H])c2[H])C3=O)c3c([H])c1[H]
Zagreb
112
37 Flag
37
Chi 3 C
1.49586
Chi 3 P
7.99645
Chi V 0
11.3677
Chi V 1
6.46817
Chi V 2
4.83304
C Count
16
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.2
Mol Log P
2.465300000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
75.585
Chi 3 Ch
0
Dipole X
-0.42545
Dipole Y
-1.15432
Dipole Z
-0.04264
Iac Mean
1.44606
In Ch Ikey
WQCJOKYOIJVEFN-ZDUSSCGKSA-N
Is Chiral
0
Ob Score
52.82552.82506012
Suppress
1
Tcm Name
降香
Admet Bbb
-0.602
Chi V 3 C
0.58254
Chi V 3 P
3.56566
Es Sum D O
12.531
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
50.6123
Jurs Rasa
0.66602
Jurs Rncg
0.19229
Jurs Rncs
10.0546
Jurs Rpcg
0.24132
Jurs Rpcs
1.22402
Jurs Rpsa
0.33397
Jurs Sasa
447.861
Jurs Tasa
298.285
Jurs Tpsa
149.576
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.3576
Shadow Xz
49.3838
Shadow Yz
21.977
Shadow Nu
3.92896
Tcm Name2
JIANG ZHEN XIANG
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/vestitone.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
1.23096
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
19.47
Es Sum Ss O
10.559
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9114
Kappa 2 Am
5.38372
Kappa 3 Am
2.47548
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
9.196
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.833
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.142
Es Sum S Ch3
1.505
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-172.038
Jurs Dpsa 3
64.7016
Jurs Fnsa 1
0.69206
Jurs Fnsa 2
-1.29861
Jurs Fnsa 3
-0.12553
Jurs Fpsa 1
0.30793
Jurs Fpsa 2
0.22316
Jurs Fpsa 3
0.01893
Jurs Pnsa 1
309.949
Jurs Pnsa 2
-581.595
Jurs Pnsa 3
-56.2197
Jurs Ppsa 1
137.911
Jurs Ppsa 3
8.48192
Jurs Wnsa 1
138.814
Jurs Wnsa 2
-260.474
Jurs Wnsa 3
-25.1786
Jurs Wpsa 1
61.7651
Jurs Wpsa 3
3.79872
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
0.12
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.577
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
2.482
Admet Ext Ppb
0.003772
Drug Likeness
0.887
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
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
14
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.45067
Shadow Xyfrac
0.69861
Shadow Xzfrac
0.7625
Shadow Yzfrac
0.76984
Strain Energy
34.01
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
286.084
Molecular Sasa
464.266
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9519
Shadow Ylength
7.03127
Shadow Zlength
4.06006
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)O
Molecular Savol
411.75
Molecule Weight
286.3
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.04268
Admet Solubility
-3.273
Canonical Smiles
COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)O
Herb Alias Names
(3R)-vestitone158112-50-6(-)-Vestitone7,2'-Dihydroxy-4'-methoxyisoflavanone(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one2,3-Dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-oneSCHEMBL213646CHEMBL4216686
Minimized Energy
6.64
Molecular Weight
286.080
Molecular Volume
218.14
Molecular Weight
286.279
Num Macro Chains
0
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
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
Link Ingredient Id
5145.0
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
-2.694
Admet Ext Hepatotoxic
-0.917292
Admet Unknown Alog P98
0
Molecular Surface Area
275.45
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
0.272
Admet Ext Ppb Applicability#Md
11.6628
Fda Maximum Daily Dose (Fdamdd)
0.266
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7527
Admet Ext Ppb Applicability#Mdpvalue
0.187377
Molecular Fractional Polar Surface Area
0.275
Admet Ext Hepatotoxic Applicability#Md
10.9212
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004987
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007938
Quantitative Estimate Of Drug Likeness（Qed）
0.887