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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32661
- Core Entity Id
- 39496
- Source Entity Count
- 1
- Preferred Name
- Sativol
- Name En
- Pubchem Id
- 3084009
- Smiles Canonical
- COC1=C(C2=C(C=C1)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O
- Molecular Formula
- C16H10O6
- Molecular Weight
- 298.2500
- Inchikey
- YLRNDYZYIUVEDH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H10O6/c1-20-10-5-4-9-14-12(16(19)22-15(9)13(10)18)8-3-2-7(17)6-11(8)21-14/h2-6,17-18H,1H3
- Isomeric Smiles
- COC1=C(C2=C(C=C1)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1122
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5240
- Polar Surface Area
- 89.1300
- Molecular Volume
- 207.5100
- Alogp
- 3.0450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sativol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sativol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sativol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sativol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
sativol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,9-Dihydroxy-3-methoxy-6H-benzofuro[3,2-c][1]benzopyran-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
4,9-Dihydroxy-3-methoxycoumestan
Role
alias
Source
TCMBank
Preferred
No
Name
4,9-Dihydroxy-3-methoxycoumestan
Role
alias
Source
HERB_v2
Preferred
No
Name
4,9-Dihydroxy-3-methoxycoumestan
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,9-dihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
4,9-dihydroxy-3-methoxy-[1]benzouro[3,2-c]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,9-dihydroxy-3-methoxy-[1]benzouro[3,2-c]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 4,9-dihydroxy-3-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 4,9-dihydroxy-3-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 4,9-dihydroxy-3-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
7331-58-0
Role
alias
Source
TCMBank
Preferred
No
Name
7331-58-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
7331-58-0
Role
alias
Source
HERB_v2
Preferred
No
Name
8,12-Dihydroxy-7-methoxycoumestan
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,12-Dihydroxy-7-methoxycoumestan
Role
alias
Source
HERB_v2
Preferred
No
Name
8,12-Dihydroxy-7-methoxycoumestan
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MJ1Q2
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:174834
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174834
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10223546
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10223546
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10223546
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12090036
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12090036
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12090036
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sativol
Role
alias
Source
TCMBank
Preferred
No
Name
苜蓿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU XU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alfalfa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4,9-Dihydroxy-3-methoxy-6H-benzofuro[3,2-c][1]benzopyran-6-one4,9-Dihydroxy-3-methoxycoumestan4,9-dihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one4,9-dihydroxy-3-methoxy-[1]benzouro[3,2-c]chromen-6-one6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 4,9-dihydroxy-3-methoxy-7331-58-08,12-Dihydroxy-7-methoxycoumestanAC1MJ1Q2CHEBI:174834DTXSID10223546LMPK12090036苜蓿MU XUAlfalfa
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043210
Npass
NPC119724
Tcmid
19380
Sym Map
SMIT01610
Tcm Id
1222
Pub Chem
3084009
Tcmbank
TCMBANKIN015826TCMBANKIN053547
Etcm Ingredient
Sativol
Itcmdb Generated
ITX-INGREDIENT-DC8AB247C4C7ITX-INGREDIENT-E9A811A661DE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.97057
Jx
1.9822
Jy
2.09422
Bic
0.78046
Cic
0.48885
Phi
2.68898
Sic
0.89037
Log D
3.041
Sc 0
22
Sc 1
25
Sc 2
38
Type
Other ingredients
Alog P
3.045
Chi 0
15.4304
Chi 1
10.5966
Chi 2
9.96455
In Ch I
InChI=1S/C16H10O6/c1-20-10-5-4-9-14-12(16(19)22-15(9)13(10)18)8-3-2-7(17)6-11(8)21-14/h2-6,17-18H,1H3
Mol Wt
298.25
Pmi X
97.2236
Energy
58.75
Sc 3 C
10
Sc 3 P
56
Smiles
COC1=C(C2=C(C=C1)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O
Zagreb
126
Chi 3 C
1.7056
Chi 3 P
9.08209
Chi V 0
11.4142
Chi V 1
6.47892
Chi V 2
4.86928
Kappa 1
15.5232
Kappa 2
5.81717
Kappa 3
2.42346
Mol Log P
3.112200000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
75.011
Chi 3 Ch
0
Dipole X
0.43663
Dipole Y
-1.2268
Dipole Z
-0.00039
Iac Mean
1.47721
In Ch Ikey
YLRNDYZYIUVEDH-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
苜蓿
Admet Bbb
-0.627
Chi V 3 C
0.59885
Chi V 3 P
3.6315
Es Sum D O
12.263
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
4
Hbd Count
2
Iac Total
47.2709
Jurs Rasa
0.56594
Jurs Rncg
0.17534
Jurs Rncs
9.20587
Jurs Rpcg
0.26518
Jurs Rpcs
2.36983
Jurs Rpsa
0.43405
Jurs Sasa
451.093
Jurs Tasa
255.293
Jurs Tpsa
195.799
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
80.577
Shadow Xz
42.9999
Shadow Yz
21.9408
Shadow Nu
4.46303
Tcm Name2
MU XU
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/7543.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.30218
Es Sum Aa N
0
Es Sum Aa O
5.683
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
19.645
Es Sum Ss O
10.24
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.1737
Kappa 2 Am
4.4906
Kappa 3 Am
1.76301
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.668
Es Sum Aa Nh
0
Es Sum Aaa C
0.906
Es Sum Aas C
0.983
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.63
Es Sum S Ch3
1.404
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-188.312
Jurs Dpsa 3
75.3855
Jurs Fnsa 1
0.70872
Jurs Fnsa 2
-1.45843
Jurs Fnsa 3
-0.14316
Jurs Fpsa 1
0.29127
Jurs Fpsa 2
0.33093
Jurs Fpsa 3
0.02395
Jurs Pnsa 1
319.702
Jurs Pnsa 2
-657.887
Jurs Pnsa 3
-64.5783
Jurs Ppsa 1
131.39
Jurs Ppsa 3
10.8072
Jurs Wnsa 1
144.215
Jurs Wnsa 2
-296.768
Jurs Wnsa 3
-29.1308
Jurs Wpsa 1
59.2692
Jurs Wpsa 3
4.87504
Num Pi Bonds
0
Tcm Name En
Alfalfa
Admet Psa 2 D
89.346
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
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
6
Num H Donors
2
Admet Alog P98
3.045
Admet Ext Ppb
3.11287
Drug Likeness
0.524
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
7
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
6
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
3.49892
Shadow Xyfrac
0.65115
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.79132
Strain Energy
36.42
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
298.048
Molecular Sasa
453.104
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1754
Shadow Ylength
8.1543
Shadow Zlength
3.40023
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C2=C(C=C1)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O
Molecular Savol
406.92
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.71976
Admet Solubility
-4.43
Canonical Smiles
COC1=C(C2=C(C=C1)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O
Herb Alias Names
7331-58-08,12-Dihydroxy-7-methoxycoumestan4,9-Dihydroxy-3-methoxycoumestan6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 4,9-dihydroxy-3-methoxy-DTXSID10223546CHEBI:174834LMPK120900364,9-dihydroxy-3-methoxy-[1]benzouro[3,2-c]chromen-6-one
Minimized Energy
22.33
Molecular Weight
298.050
Molecular Volume
207.51
Molecular Weight
298.25 g/mol
Molecule Formula
C16H10O6
Num Macro Chains
0
Molecular Formula
C16H10O6
Molecular Formula
C16H10O6
Molecular Formula
C16H10O6
Num Rotatable Bonds
1
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
143.294
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.045
Admet Ext Hepatotoxic
6.07312
Admet Unknown Alog P98
0
Molecular Surface Area
268.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
89.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.316
Admet Ext Ppb Applicability#Md
12.1726
Fda Maximum Daily Dose (Fdamdd)
0.871
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.0465
Admet Ext Ppb Applicability#Mdpvalue
0.063335
Molecular Fractional Polar Surface Area
0.332
Admet Ext Hepatotoxic Applicability#Md
12.0055
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000158
Quantitative Estimate Of Drug Likeness（Qed）
0.524